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

C28H29ClN2O8 — CID 45264512

IUPACmethyl 2-(3-aminophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1cccc(N)c1.Cl
InChIInChI=1S/C28H28N2O8.ClH/c1-33-20-13-18-19(14-21(20)34-2)27(31)30(17-9-7-8-16(29)12-17)25(28(32)38-6)24(18)15-10-22(35-3)26(37-5)23(11-15)36-4;/h7-14H,29H2,1-6H3;1H
InChIKeyUSRVKZGOWLKJCR-UHFFFAOYSA-N
MW557.00 g/mol
LogP4.49
Rot. Bonds8

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

methyl 2-(3-aminophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (PubChem CID 45264512) has the molecular formula C28H29ClN2O8 and a molecular weight of 557.00 g/mol. Its IUPAC name is methyl 2-(3-aminophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(3-aminophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
PubChem CID45264512
Molecular FormulaC28H29ClN2O8
Molecular Weight557.00 g/mol
Exact Mass556.16
IUPAC Namemethyl 2-(3-aminophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC)cc2c(=O)n1-c1cccc(N)c1.Cl
InChIInChI=1S/C28H28N2O8.ClH/c1-33-20-13-18-19(14-21(20)34-2)27(31)30(17-9-7-8-16(29)12-17)25(28(32)38-6)24(18)15-10-22(35-3)26(37-5)23(11-15)36-4;/h7-14H,29H2,1-6H3;1H
InChIKeyUSRVKZGOWLKJCR-UHFFFAOYSA-N
XLogP4.49
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.00
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl 2-(3-aminophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride (CID 45264512) is methyl 2-(3-aminophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 2-(3-aminophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 2-(3-aminophenyl)-6,7-dimethoxy-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(OC)cc2c(=O)n1-c1cccc(N)c1.Cl.
What is the InChIKey of methyl 2-(3-aminophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
The InChIKey is USRVKZGOWLKJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O8.ClH/c1-33-20-13-18-19(14-21(20)34-2)27(31)30(17-9-7-8-16(29)12-17)25(28(32)38-6)24(18)15-10-22(35-3)26(37-5)23(11-15)36-4;/h7-14H,29H2,1-6H3;1H.
What are the key properties of methyl 2-(3-aminophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride?
methyl 2-(3-aminophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride has a molecular weight of 557.00 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminophenyl)-6,7-dimethoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 45264512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).