3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C23H25ClN4O — CID 124886561

About 3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 124886561) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is 3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• PubChem CID: 124886561
• Molecular Formula: C23H25ClN4O
• Molecular Weight: 408.93 g/mol
• Exact Mass: 408.17
• IUPAC Name: 3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• SMILES: O=C(CCN1CCC[C@H]1c1nc2ccc(Cl)cc2[nH]1)N1CCc2ccccc2C1
• InChI: InChI=1S/C23H25ClN4O/c24-18-7-8-19-20(14-18)26-23(25-19)21-6-3-11-27(21)13-10-22(29)28-12-9-16-4-1-2-5-17(16)15-28/h1-2,4-5,7-8,14,21H,3,6,9-13,15H2,(H,25,26)/t21-/m0/s1
• InChIKey: HCYNKYSRQPYSND-NRFANRHFSA-N
• XLogP: 4.33
• TPSA: 52.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.93
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

The IUPAC name of 3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 124886561) is 3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

What is the SMILES notation for 3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

The canonical SMILES for 3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is O=C(CCN1CCC[C@H]1c1nc2ccc(Cl)cc2[nH]1)N1CCc2ccccc2C1.

What is the InChIKey of 3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

The InChIKey is HCYNKYSRQPYSND-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25ClN4O/c24-18-7-8-19-20(14-18)26-23(25-19)21-6-3-11-27(21)13-10-22(29)28-12-9-16-4-1-2-5-17(16)15-28/h1-2,4-5,7-8,14,21H,3,6,9-13,15H2,(H,25,26)/t21-/m0/s1.

What are the key properties of 3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 408.93 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-(6-chloro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 124886561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).