(3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C32H31N3O4 — CID 51664977

About (3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

(3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 51664977) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is (3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 51664977
• Molecular Formula: C32H31N3O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.23
• IUPAC Name: (3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc(N(C)C)cc3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H31N3O4/c1-34(2)23-13-11-22(12-14-23)33-31(36)29-27-7-5-6-8-28(27)32(37)35(24-15-19-26(39-4)20-16-24)30(29)21-9-17-25(38-3)18-10-21/h5-20,29-30H,1-4H3,(H,33,36)/t29-,30-/m1/s1
• InChIKey: ADKVWRLCUMUBTH-LOYHVIPDSA-N
• XLogP: 5.89
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 51664977) is (3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc([C@@H]2[C@H](C(=O)Nc3ccc(N(C)C)cc3)c3ccccc3C(=O)N2c2ccc(OC)cc2)cc1.

What is the InChIKey of (3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is ADKVWRLCUMUBTH-LOYHVIPDSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-34(2)23-13-11-22(12-14-23)33-31(36)29-27-7-5-6-8-28(27)32(37)35(24-15-19-26(39-4)20-16-24)30(29)21-9-17-25(38-3)18-10-21/h5-20,29-30H,1-4H3,(H,33,36)/t29-,30-/m1/s1.

What are the key properties of (3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

(3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-N-[4-(dimethylamino)phenyl]-2,3-bis(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 51664977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).