N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

C33H37ClN4O3 — CID 24717523

About N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 24717523) has the molecular formula C33H37ClN4O3 and a molecular weight of 573.14 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 24717523
• Molecular Formula: C33H37ClN4O3
• Molecular Weight: 573.14 g/mol
• Exact Mass: 572.26
• IUPAC Name: N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: CCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)Nc2cccc(Cl)c2)CN3c2ccccc2)cc1
• InChI: InChI=1S/C33H37ClN4O3/c1-2-3-5-9-25-14-16-26(17-15-25)31(40)36-20-18-33(19-21-36)32(41)37(24-38(33)29-12-6-4-7-13-29)23-30(39)35-28-11-8-10-27(34)22-28/h4,6-8,10-17,22H,2-3,5,9,18-21,23-24H2,1H3,(H,35,39)
• InChIKey: GVWQGCNJGXFCTP-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.14
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The IUPAC name of N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 24717523) is N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

What is the SMILES notation for N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The canonical SMILES for N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is CCCCCc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)Nc2cccc(Cl)c2)CN3c2ccccc2)cc1.

What is the InChIKey of N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The InChIKey is GVWQGCNJGXFCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O3/c1-2-3-5-9-25-14-16-26(17-15-25)31(40)36-20-18-33(19-21-36)32(41)37(24-38(33)29-12-6-4-7-13-29)23-30(39)35-28-11-8-10-27(34)22-28/h4,6-8,10-17,22H,2-3,5,9,18-21,23-24H2,1H3,(H,35,39).

What are the key properties of N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 573.14 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chlorophenyl)-2-[4-oxo-8-(4-pentylbenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 24717523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).