2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid

C34H37N5O4 — CID 58046674

About 2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid

2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid (PubChem CID 58046674) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is 2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
• PubChem CID: 58046674
• Molecular Formula: C34H37N5O4
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.28
• IUPAC Name: 2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid
• SMILES: O=C(O)c1ccccc1CN1CN(c2ccccc2)C2(CCN(CCCn3c(=O)n(C4CC4)c4ccccc43)CC2)C1=O
• InChI: InChI=1S/C34H37N5O4/c40-31(41)28-12-5-4-9-25(28)23-36-24-38(26-10-2-1-3-11-26)34(32(36)42)17-21-35(22-18-34)19-8-20-37-29-13-6-7-14-30(29)39(33(37)43)27-15-16-27/h1-7,9-14,27H,8,15-24H2,(H,40,41)
• InChIKey: GKLAKRKXBQSLLC-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?

The IUPAC name of 2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid (CID 58046674) is 2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid.

What is the SMILES notation for 2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?

The canonical SMILES for 2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CN(c2ccccc2)C2(CCN(CCCn3c(=O)n(C4CC4)c4ccccc43)CC2)C1=O.

What is the InChIKey of 2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?

The InChIKey is GKLAKRKXBQSLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c40-31(41)28-12-5-4-9-25(28)23-36-24-38(26-10-2-1-3-11-26)34(32(36)42)17-21-35(22-18-34)19-8-20-37-29-13-6-7-14-30(29)39(33(37)43)27-15-16-27/h1-7,9-14,27H,8,15-24H2,(H,40,41).

What are the key properties of 2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid?

2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid has a molecular weight of 579.70 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[3-(3-cyclopropyl-2-oxobenzimidazol-1-yl)propyl]-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]methyl]benzoic acid is sourced from PubChem (CID 58046674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).