methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride

C32H35ClN2O8 — CID 18398966

IUPACmethyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC3CCCC3)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C32H34N2O8.ClH/c1-37-24-16-22-23(17-25(24)42-21-8-6-7-9-21)31(35)34(20-12-10-19(33)11-13-20)29(32(36)41-5)28(22)18-14-26(38-2)30(40-4)27(15-18)39-3;/h10-17,21H,6-9,33H2,1-5H3;1H
InChIKeyWTWFKUITLQQCNO-UHFFFAOYSA-N
MW611.09 g/mol
LogP5.80
Rot. Bonds9

About methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride

methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (PubChem CID 18398966) has the molecular formula C32H35ClN2O8 and a molecular weight of 611.09 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
PubChem CID18398966
Molecular FormulaC32H35ClN2O8
Molecular Weight611.09 g/mol
Exact Mass610.21
IUPAC Namemethyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC3CCCC3)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C32H34N2O8.ClH/c1-37-24-16-22-23(17-25(24)42-21-8-6-7-9-21)31(35)34(20-12-10-19(33)11-13-20)29(32(36)41-5)28(22)18-14-26(38-2)30(40-4)27(15-18)39-3;/h10-17,21H,6-9,33H2,1-5H3;1H
InChIKeyWTWFKUITLQQCNO-UHFFFAOYSA-N
XLogP5.80
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.09
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (CID 18398966) is methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC3CCCC3)cc2c(=O)n1-c1ccc(N)cc1.Cl.
What is the InChIKey of methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The InChIKey is WTWFKUITLQQCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O8.ClH/c1-37-24-16-22-23(17-25(24)42-21-8-6-7-9-21)31(35)34(20-12-10-19(33)11-13-20)29(32(36)41-5)28(22)18-14-26(38-2)30(40-4)27(15-18)39-3;/h10-17,21H,6-9,33H2,1-5H3;1H.
What are the key properties of methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride has a molecular weight of 611.09 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-7-cyclopentyloxy-6-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 18398966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).