cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate

C30H42N4O3 — CID 148661938

About cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate

cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate (PubChem CID 148661938) has the molecular formula C30H42N4O3 and a molecular weight of 506.69 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate
• PubChem CID: 148661938
• Molecular Formula: C30H42N4O3
• Molecular Weight: 506.69 g/mol
• Exact Mass: 506.33
• IUPAC Name: cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate
• SMILES: Cc1cc(-c2nc3cc(CCC(CC(C)C)C(=O)OC4CCCC4)ccc3n2CCN(C)C)c[nH]c1=O
• InChI: InChI=1S/C30H42N4O3/c1-20(2)16-23(30(36)37-25-8-6-7-9-25)12-10-22-11-13-27-26(18-22)32-28(34(27)15-14-33(4)5)24-17-21(3)29(35)31-19-24/h11,13,17-20,23,25H,6-10,12,14-16H2,1-5H3,(H,31,35)
• InChIKey: NNYUCPMHXSQXMO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 80.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.69
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate?

The IUPAC name of cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate (CID 148661938) is cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate.

What is the SMILES notation for cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate?

The canonical SMILES for cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate is Cc1cc(-c2nc3cc(CCC(CC(C)C)C(=O)OC4CCCC4)ccc3n2CCN(C)C)c[nH]c1=O.

What is the InChIKey of cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate?

The InChIKey is NNYUCPMHXSQXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O3/c1-20(2)16-23(30(36)37-25-8-6-7-9-25)12-10-22-11-13-27-26(18-22)32-28(34(27)15-14-33(4)5)24-17-21(3)29(35)31-19-24/h11,13,17-20,23,25H,6-10,12,14-16H2,1-5H3,(H,31,35).

What are the key properties of cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate?

cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate has a molecular weight of 506.69 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-2-[2-[1-[2-(dimethylamino)ethyl]-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazol-5-yl]ethyl]-4-methylpentanoate is sourced from PubChem (CID 148661938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).