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

C27H27ClN2O7 — CID 45260618

IUPACmethyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C27H26N2O7.ClH/c1-32-18-10-11-19-20(14-18)26(30)29(17-8-6-16(28)7-9-17)24(27(31)36-5)23(19)15-12-21(33-2)25(35-4)22(13-15)34-3;/h6-14H,28H2,1-5H3;1H
InChIKeyYXTPROBOJLGFEB-UHFFFAOYSA-N
MW526.97 g/mol
LogP4.48
Rot. Bonds7

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

methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (PubChem CID 45260618) has the molecular formula C27H27ClN2O7 and a molecular weight of 526.97 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
PubChem CID45260618
Molecular FormulaC27H27ClN2O7
Molecular Weight526.97 g/mol
Exact Mass526.15
IUPAC Namemethyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C27H26N2O7.ClH/c1-32-18-10-11-19-20(14-18)26(30)29(17-8-6-16(28)7-9-17)24(27(31)36-5)23(19)15-12-21(33-2)25(35-4)22(13-15)34-3;/h6-14H,28H2,1-5H3;1H
InChIKeyYXTPROBOJLGFEB-UHFFFAOYSA-N
XLogP4.48
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.97
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (CID 45260618) is methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2c(=O)n1-c1ccc(N)cc1.Cl.
What is the InChIKey of methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The InChIKey is YXTPROBOJLGFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7.ClH/c1-32-18-10-11-19-20(14-18)26(30)29(17-8-6-16(28)7-9-17)24(27(31)36-5)23(19)15-12-21(33-2)25(35-4)22(13-15)34-3;/h6-14H,28H2,1-5H3;1H.
What are the key properties of methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride has a molecular weight of 526.97 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 45260618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).