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

C29H29ClN4O4 — CID 5067912

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

2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 5067912) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 5067912
• Molecular Formula: C29H29ClN4O4
• Molecular Weight: 533.03 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccc(Cl)c4)CC3)C2=O)cc1
• InChI: InChI=1S/C29H29ClN4O4/c1-38-25-12-10-23(11-13-25)31-26(35)19-33-20-34(24-8-3-2-4-9-24)29(28(33)37)14-16-32(17-15-29)27(36)21-6-5-7-22(30)18-21/h2-13,18H,14-17,19-20H2,1H3,(H,31,35)
• InChIKey: AIZIURWVCBGMDW-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.03
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide (CID 5067912) is 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccc(Cl)c4)CC3)C2=O)cc1.

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

The InChIKey is AIZIURWVCBGMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-38-25-12-10-23(11-13-25)31-26(35)19-33-20-34(24-8-3-2-4-9-24)29(28(33)37)14-16-32(17-15-29)27(36)21-6-5-7-22(30)18-21/h2-13,18H,14-17,19-20H2,1H3,(H,31,35).

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

2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 533.03 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(3-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 5067912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).