N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide

C27H25N5O2 — CID 75490056

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide (PubChem CID 75490056) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
• PubChem CID: 75490056
• Molecular Formula: C27H25N5O2
• Molecular Weight: 451.53 g/mol
• Exact Mass: 451.20
• IUPAC Name: N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1cn(Cc2cccnc2)c(=O)c2ccccc12)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C27H25N5O2/c1-17(2)24(25-29-22-11-5-6-12-23(22)30-25)31-26(33)21-16-32(15-18-8-7-13-28-14-18)27(34)20-10-4-3-9-19(20)21/h3-14,16-17,24H,15H2,1-2H3,(H,29,30)(H,31,33)/t24-/m0/s1
• InChIKey: BNCVKNXJIAHNQN-DEOSSOPVSA-N
• XLogP: 4.45
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.53
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?

The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide (CID 75490056) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?

The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide is CC(C)[C@H](NC(=O)c1cn(Cc2cccnc2)c(=O)c2ccccc12)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?

The InChIKey is BNCVKNXJIAHNQN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-17(2)24(25-29-22-11-5-6-12-23(22)30-25)31-26(33)21-16-32(15-18-8-7-13-28-14-18)27(34)20-10-4-3-9-19(20)21/h3-14,16-17,24H,15H2,1-2H3,(H,29,30)(H,31,33)/t24-/m0/s1.

What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide?

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-oxo-2-(pyridin-3-ylmethyl)isoquinoline-4-carboxamide is sourced from PubChem (CID 75490056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).