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

C27H28N2O3 — CID 95089385

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

(3R)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 95089385) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is (3R)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
• PubChem CID: 95089385
• Molecular Formula: C27H28N2O3
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.21
• IUPAC Name: (3R)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
• SMILES: COc1cccc(CN2C(=O)c3ccccc3C[C@]2(C)C(=O)NCc2ccccc2C)c1
• InChI: InChI=1S/C27H28N2O3/c1-19-9-4-5-12-22(19)17-28-26(31)27(2)16-21-11-6-7-14-24(21)25(30)29(27)18-20-10-8-13-23(15-20)32-3/h4-15H,16-18H2,1-3H3,(H,28,31)/t27-/m1/s1
• InChIKey: RJHKZKGGVVMNPK-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)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (CID 95089385) is (3R)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

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

The canonical SMILES for (3R)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is COc1cccc(CN2C(=O)c3ccccc3C[C@]2(C)C(=O)NCc2ccccc2C)c1.

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

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

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

(3R)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-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)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95089385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).