CAS 72786-10-8|methyl 3-{[4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-yl]carbamoyl}prop-2-enoate hydrochloride|methyl 3...

General Information

Structure

Molecular Formula

C₂₅H₃₁ClN₂O₆

Molecular Mass

490.97644

Exact Mass

490.1870644

Charge

InChI

InChI=1S/C25H30N2O6.ClH/c1-32-20(30)7-6-19(29)26-16-8-9-25(31)18-12-15-4-5-17(28)22-21(15)24(25,23(16)33-22)10-11-27(18)13-14-2-3-14;/h4-7,14,16,18,23,28,31H,2-3,8-13H2,1H3,(H,26,29);1H

InChIKey

BIPHUOBUKMPSQR-UHFFFAOYSA-N

Canonic Smiles

COC(=O)/C=C/C(=O)NC1CCC2(C34C1Oc1c4c(CC2N(CC3)CC2CC2)ccc1O)O.Cl

Isomeric Smiles

Cl.COC(=O)/C=C/C(=O)NC1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5

Calculated Properties

JChem

Acid pKa

7.4286165

H Acceptors

H Donor

LogD (pH = 5.5)

-1.8903953

LogD (pH = 7.4)

-0.7450684

Log P

1.076977

Molar Refractivity

120.2326

Polarizability

46.80448

Polar Surface Area

108.33

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

methyl 3-{[4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-yl]carbamoyl}prop-2-enoate hydrochloride

IUPAC Traditional name

methyl 3-{[4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-trien-14-yl]carbamoyl}prop-2-enoate hydrochloride

Synonyms

βFNAβ-FUNALTREXAMINE[E]-4-[[(5α,6β)-17-(cyclopropyl-methyl)-4,5-epoxy-3,14-di-hydroxy-morphinan-6-yllamino]-4-oxo-2-butenoic acid methyl ester HCl

Names and Identifiers

Registration numbers

CAS Number

72786-10-8

PubChem SID

162091863

PubChem CID

71299704

Registration numbers

Properties