5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one

C21H25ClN4O2 — CID 135304121

About 5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one

5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one (PubChem CID 135304121) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one
• PubChem CID: 135304121
• Molecular Formula: C21H25ClN4O2
• Molecular Weight: 400.91 g/mol
• Exact Mass: 400.17
• IUPAC Name: 5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one
• SMILES: Cn1cc(-c2cc(Cl)cc3ncn(CCC[C@H]4NCCC[C@@H]4O)c23)ccc1=O
• InChI: InChI=1S/C21H25ClN4O2/c1-25-12-14(6-7-20(25)28)16-10-15(22)11-18-21(16)26(13-24-18)9-3-4-17-19(27)5-2-8-23-17/h6-7,10-13,17,19,23,27H,2-5,8-9H2,1H3/t17-,19+/m1/s1
• InChIKey: IPWVHEFWXOGFGD-MJGOQNOKSA-N
• XLogP: 2.95
• TPSA: 72.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.91
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one?

The IUPAC name of 5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one (CID 135304121) is 5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one?

The canonical SMILES for 5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one is Cn1cc(-c2cc(Cl)cc3ncn(CCC[C@H]4NCCC[C@@H]4O)c23)ccc1=O.

What is the InChIKey of 5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one?

The InChIKey is IPWVHEFWXOGFGD-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-25-12-14(6-7-20(25)28)16-10-15(22)11-18-21(16)26(13-24-18)9-3-4-17-19(27)5-2-8-23-17/h6-7,10-13,17,19,23,27H,2-5,8-9H2,1H3/t17-,19+/m1/s1.

What are the key properties of 5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one?

5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one has a molecular weight of 400.91 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]benzimidazol-4-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 135304121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).