(4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one

C30H33N3O3 — CID 27407791

About (4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one

(4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one (PubChem CID 27407791) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is (4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
• PubChem CID: 27407791
• Molecular Formula: C30H33N3O3
• Molecular Weight: 483.61 g/mol
• Exact Mass: 483.25
• IUPAC Name: (4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one
• SMILES: Cc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C(C)C)cc3)CC2=O)cc1
• InChI: InChI=1S/C30H33N3O3/c1-20(2)22-10-14-26(15-11-22)36-19-25(34)18-33-28-7-5-4-6-27(28)31-30(33)23-16-29(35)32(17-23)24-12-8-21(3)9-13-24/h4-15,20,23,25,34H,16-19H2,1-3H3/t23-,25+/m0/s1
• InChIKey: IRYIGIXFSORAIQ-UKILVPOCSA-N
• XLogP: 5.43
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.61
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?

The IUPAC name of (4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one (CID 27407791) is (4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one.

What is the SMILES notation for (4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?

The canonical SMILES for (4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one is Cc1ccc(N2C[C@@H](c3nc4ccccc4n3C[C@@H](O)COc3ccc(C(C)C)cc3)CC2=O)cc1.

What is the InChIKey of (4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?

The InChIKey is IRYIGIXFSORAIQ-UKILVPOCSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-20(2)22-10-14-26(15-11-22)36-19-25(34)18-33-28-7-5-4-6-27(28)31-30(33)23-16-29(35)32(17-23)24-12-8-21(3)9-13-24/h4-15,20,23,25,34H,16-19H2,1-3H3/t23-,25+/m0/s1.

What are the key properties of (4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one?

(4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one has a molecular weight of 483.61 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[1-[(2R)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]-1-(4-methylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 27407791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).