1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

C34H35N5O3 — CID 123665558

About 1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone

1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 123665558) has the molecular formula C34H35N5O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• PubChem CID: 123665558
• Molecular Formula: C34H35N5O3
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.27
• IUPAC Name: 1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
• SMILES: O=C(Cc1ccccc1)N1CCCC1c1ncc(-c2ccc3nc(C4CCCN4C(O)Cc4ccccc4)[nH]c3c2)o1
• InChI: InChI=1S/C34H35N5O3/c40-31(19-23-9-3-1-4-10-23)38-17-7-13-28(38)33-36-26-16-15-25(21-27(26)37-33)30-22-35-34(42-30)29-14-8-18-39(29)32(41)20-24-11-5-2-6-12-24/h1-6,9-12,15-16,21-22,28-29,31,40H,7-8,13-14,17-20H2,(H,36,37)
• InChIKey: PRCVQVSRNQURAK-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 98.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The IUPAC name of 1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 123665558) is 1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone.

What is the SMILES notation for 1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The canonical SMILES for 1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCC1c1ncc(-c2ccc3nc(C4CCCN4C(O)Cc4ccccc4)[nH]c3c2)o1.

What is the InChIKey of 1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

The InChIKey is PRCVQVSRNQURAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N5O3/c40-31(19-23-9-3-1-4-10-23)38-17-7-13-28(38)33-36-26-16-15-25(21-27(26)37-33)30-22-35-34(42-30)29-14-8-18-39(29)32(41)20-24-11-5-2-6-12-24/h1-6,9-12,15-16,21-22,28-29,31,40H,7-8,13-14,17-20H2,(H,36,37).

What are the key properties of 1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone?

1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 561.69 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[2-[1-(1-hydroxy-2-phenylethyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 123665558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).