methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate

C37H33N3O7 — CID 18398965

IUPACmethyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2cc(OC)c(OCc3ccc4ccccc4n3)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C37H33N3O7/c1-21-30(43-2)16-23(17-31(21)44-3)34-27-18-32(45-4)33(47-20-25-13-10-22-8-6-7-9-29(22)39-25)19-28(27)36(41)40(35(34)37(42)46-5)26-14-11-24(38)12-15-26/h6-19H,20,38H2,1-5H3
InChIKeyUPWRBKNJYXMNOD-UHFFFAOYSA-N
MW631.69 g/mol
LogP6.49
Rot. Bonds9

About methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate

methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate (PubChem CID 18398965) has the molecular formula C37H33N3O7 and a molecular weight of 631.69 g/mol. Its IUPAC name is methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate
PubChem CID18398965
Molecular FormulaC37H33N3O7
Molecular Weight631.69 g/mol
Exact Mass631.23
IUPAC Namemethyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate
SMILESCOC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2cc(OC)c(OCc3ccc4ccccc4n3)cc2c(=O)n1-c1ccc(N)cc1
InChIInChI=1S/C37H33N3O7/c1-21-30(43-2)16-23(17-31(21)44-3)34-27-18-32(45-4)33(47-20-25-13-10-22-8-6-7-9-29(22)39-25)19-28(27)36(41)40(35(34)37(42)46-5)26-14-11-24(38)12-15-26/h6-19H,20,38H2,1-5H3
InChIKeyUPWRBKNJYXMNOD-UHFFFAOYSA-N
XLogP6.49
TPSA124.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.69
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate (CID 18398965) is methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate is COC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2cc(OC)c(OCc3ccc4ccccc4n3)cc2c(=O)n1-c1ccc(N)cc1.
What is the InChIKey of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate?
The InChIKey is UPWRBKNJYXMNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O7/c1-21-30(43-2)16-23(17-31(21)44-3)34-27-18-32(45-4)33(47-20-25-13-10-22-8-6-7-9-29(22)39-25)19-28(27)36(41)40(35(34)37(42)46-5)26-14-11-24(38)12-15-26/h6-19H,20,38H2,1-5H3.
What are the key properties of methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate?
methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate has a molecular weight of 631.69 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminophenyl)-4-(3,5-dimethoxy-4-methylphenyl)-6-methoxy-1-oxo-7-(quinolin-2-ylmethoxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 18398965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).