methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride

C34H32Cl2N2O8 — CID 18398816

IUPACmethyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(Cl)c(OC)c2)c2ccc(OCc3cc(OC)cc(OC)c3)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C34H31ClN2O8.ClH/c1-40-24-12-19(13-25(16-24)41-2)18-45-23-10-11-26-27(17-23)33(38)37(22-8-6-21(36)7-9-22)32(34(39)44-5)30(26)20-14-28(42-3)31(35)29(15-20)43-4;/h6-17H,18,36H2,1-5H3;1H
InChIKeyLXDBTBMZUBVNCR-UHFFFAOYSA-N
MW667.54 g/mol
LogP6.72
Rot. Bonds10

About methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride

methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride (PubChem CID 18398816) has the molecular formula C34H32Cl2N2O8 and a molecular weight of 667.54 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride
PubChem CID18398816
Molecular FormulaC34H32Cl2N2O8
Molecular Weight667.54 g/mol
Exact Mass666.15
IUPAC Namemethyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(Cl)c(OC)c2)c2ccc(OCc3cc(OC)cc(OC)c3)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C34H31ClN2O8.ClH/c1-40-24-12-19(13-25(16-24)41-2)18-45-23-10-11-26-27(17-23)33(38)37(22-8-6-21(36)7-9-22)32(34(39)44-5)30(26)20-14-28(42-3)31(35)29(15-20)43-4;/h6-17H,18,36H2,1-5H3;1H
InChIKeyLXDBTBMZUBVNCR-UHFFFAOYSA-N
XLogP6.72
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.54
LogP ≤ 56.72
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)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride (CID 18398816) is methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride is COC(=O)c1c(-c2cc(OC)c(Cl)c(OC)c2)c2ccc(OCc3cc(OC)cc(OC)c3)cc2c(=O)n1-c1ccc(N)cc1.Cl.
What is the InChIKey of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is LXDBTBMZUBVNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN2O8.ClH/c1-40-24-12-19(13-25(16-24)41-2)18-45-23-10-11-26-27(17-23)33(38)37(22-8-6-21(36)7-9-22)32(34(39)44-5)30(26)20-14-28(42-3)31(35)29(15-20)43-4;/h6-17H,18,36H2,1-5H3;1H.
What are the key properties of methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride?
methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 667.54 g/mol, XLogP of 6.72, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-4-(4-chloro-3,5-dimethoxyphenyl)-7-[(3,5-dimethoxyphenyl)methoxy]-1-oxoisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 18398816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).