(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide

C27H28N2O3 — CID 95089379

About (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide

(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 95089379) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
• PubChem CID: 95089379
• Molecular Formula: C27H28N2O3
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.21
• IUPAC Name: (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
• SMILES: COc1ccc(CNC(=O)[C@@]2(C)Cc3ccccc3C(=O)N2Cc2cccc(C)c2)cc1
• InChI: InChI=1S/C27H28N2O3/c1-19-7-6-8-21(15-19)18-29-25(30)24-10-5-4-9-22(24)16-27(29,2)26(31)28-17-20-11-13-23(32-3)14-12-20/h4-15H,16-18H2,1-3H3,(H,28,31)/t27-/m1/s1
• InChIKey: ZVEYMYGJQUIXEO-HHHXNRCGSA-N
• XLogP: 4.28
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (CID 95089379) is (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is COc1ccc(CNC(=O)[C@@]2(C)Cc3ccccc3C(=O)N2Cc2cccc(C)c2)cc1.

What is the InChIKey of (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?

The InChIKey is ZVEYMYGJQUIXEO-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-19-7-6-8-21(15-19)18-29-25(30)24-10-5-4-9-22(24)16-27(29,2)26(31)28-17-20-11-13-23(32-3)14-12-20/h4-15H,16-18H2,1-3H3,(H,28,31)/t27-/m1/s1.

What are the key properties of (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?

(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95089379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).