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

C27H28N2O2 — CID 95089425

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

(3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 95089425) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
• PubChem CID: 95089425
• Molecular Formula: C27H28N2O2
• Molecular Weight: 412.53 g/mol
• Exact Mass: 412.22
• IUPAC Name: (3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
• SMILES: Cc1ccc(CN2C(=O)c3ccccc3C[C@]2(C)C(=O)NCc2ccccc2C)cc1
• InChI: InChI=1S/C27H28N2O2/c1-19-12-14-21(15-13-19)18-29-25(30)24-11-7-6-9-22(24)16-27(29,3)26(31)28-17-23-10-5-4-8-20(23)2/h4-15H,16-18H2,1-3H3,(H,28,31)/t27-/m1/s1
• InChIKey: RVSPWZUCBHUHIM-HHHXNRCGSA-N
• XLogP: 4.58
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.53
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (CID 95089425) is (3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

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

The canonical SMILES for (3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is Cc1ccc(CN2C(=O)c3ccccc3C[C@]2(C)C(=O)NCc2ccccc2C)cc1.

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

The InChIKey is RVSPWZUCBHUHIM-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-19-12-14-21(15-13-19)18-29-25(30)24-11-7-6-9-22(24)16-27(29,3)26(31)28-17-23-10-5-4-8-20(23)2/h4-15H,16-18H2,1-3H3,(H,28,31)/t27-/m1/s1.

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

(3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 412.53 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95089425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).