methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

C35H34N2O9 — CID 18399339

IUPACmethyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC(OC)c3ccccc3)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C35H34N2O9/c1-40-26-18-24-25(19-27(26)46-35(45-6)20-10-8-7-9-11-20)33(38)37(23-14-12-22(36)13-15-23)31(34(39)44-5)30(24)21-16-28(41-2)32(43-4)29(17-21)42-3/h7-19,35H,36H2,1-6H3
InChIKeyDIIWDNAKRGKMSQ-UHFFFAOYSA-N
MW626.66 g/mol
LogP5.78
Rot. Bonds11

About methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 18399339) has the molecular formula C35H34N2O9 and a molecular weight of 626.66 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID18399339
Molecular FormulaC35H34N2O9
Molecular Weight626.66 g/mol
Exact Mass626.23
IUPAC Namemethyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC(OC)c3ccccc3)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C35H34N2O9/c1-40-26-18-24-25(19-27(26)46-35(45-6)20-10-8-7-9-11-20)33(38)37(23-14-12-22(36)13-15-23)31(34(39)44-5)30(24)21-16-28(41-2)32(43-4)29(17-21)42-3/h7-19,35H,36H2,1-6H3
InChIKeyDIIWDNAKRGKMSQ-UHFFFAOYSA-N
XLogP5.78
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.66
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 18399339) is methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2cc(OC)c(OC(OC)c3ccccc3)cc2c(=O)n1-c1ccc(N)cc1.
What is the InChIKey of methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is DIIWDNAKRGKMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O9/c1-40-26-18-24-25(19-27(26)46-35(45-6)20-10-8-7-9-11-20)33(38)37(23-14-12-22(36)13-15-23)31(34(39)44-5)30(24)21-16-28(41-2)32(43-4)29(17-21)42-3/h7-19,35H,36H2,1-6H3.
What are the key properties of methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 626.66 g/mol, XLogP of 5.78, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-6-methoxy-7-[methoxy(phenyl)methoxy]-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is sourced from PubChem (CID 18399339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).