methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride

C27H27ClN2O7 — CID 18399224

IUPACmethyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2cc(OC)c(O)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C27H26N2O7.ClH/c1-14-21(33-2)10-15(11-22(14)34-3)24-18-13-23(35-4)20(30)12-19(18)26(31)29(25(24)27(32)36-5)17-8-6-16(28)7-9-17;/h6-13,30H,28H2,1-5H3;1H
InChIKeyZZGXQHHFHBJHMM-UHFFFAOYSA-N
MW526.97 g/mol
LogP4.49
Rot. Bonds6

About methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride

methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride (PubChem CID 18399224) has the molecular formula C27H27ClN2O7 and a molecular weight of 526.97 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride
PubChem CID18399224
Molecular FormulaC27H27ClN2O7
Molecular Weight526.97 g/mol
Exact Mass526.15
IUPAC Namemethyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2cc(OC)c(O)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIInChI=1S/C27H26N2O7.ClH/c1-14-21(33-2)10-15(11-22(14)34-3)24-18-13-23(35-4)20(30)12-19(18)26(31)29(25(24)27(32)36-5)17-8-6-16(28)7-9-17;/h6-13,30H,28H2,1-5H3;1H
InChIKeyZZGXQHHFHBJHMM-UHFFFAOYSA-N
XLogP4.49
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.97
LogP ≤ 54.49
H-Bond Donors ≤ 52
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)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride (CID 18399224) is methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride is COC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2cc(OC)c(O)cc2c(=O)n1-c1ccc(N)cc1.Cl.
What is the InChIKey of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is ZZGXQHHFHBJHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7.ClH/c1-14-21(33-2)10-15(11-22(14)34-3)24-18-13-23(35-4)20(30)12-19(18)26(31)29(25(24)27(32)36-5)17-8-6-16(28)7-9-17;/h6-13,30H,28H2,1-5H3;1H.
What are the key properties of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride?
methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 526.97 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-7-hydroxy-6-methoxy-1-oxoisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 18399224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).