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

C27H26N2O7 — CID 11124260

IUPACmethyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C27H26N2O7/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
InChIKeySBOUNIQHTVFQBR-UHFFFAOYSA-N
MW490.51 g/mol
LogP4.06
Rot. Bonds7

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

methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (PubChem CID 11124260) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
PubChem CID11124260
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Namemethyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C27H26N2O7/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
InChIKeySBOUNIQHTVFQBR-UHFFFAOYSA-N
XLogP4.06
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 54.06
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?
The IUPAC name of methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate (CID 11124260) is methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OC)cc2c(=O)n1-c1ccc(N)cc1.
What is the InChIKey of methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
The InChIKey is SBOUNIQHTVFQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7/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.
What are the key properties of methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate?
methyl 2-(4-aminophenyl)-7-methoxy-1-oxo-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate has a molecular weight of 490.51 g/mol, XLogP of 4.06, 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 is sourced from PubChem (CID 11124260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).