2-[8-(2-chloro-4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide

C27H32ClN5O5 — CID 3523505

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

2-[8-(2-chloro-4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide (PubChem CID 3523505) has the molecular formula C27H32ClN5O5 and a molecular weight of 542.04 g/mol. Its IUPAC name is 2-[8-(2-chloro-4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(2-chloro-4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide
• PubChem CID: 3523505
• Molecular Formula: C27H32ClN5O5
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.21
• IUPAC Name: 2-[8-(2-chloro-4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide
• SMILES: CCC(C)CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)C1=O
• InChI: InChI=1S/C27H32ClN5O5/c1-3-19(2)16-29-24(34)17-31-18-32(20-7-5-4-6-8-20)27(26(31)36)11-13-30(14-12-27)25(35)22-10-9-21(33(37)38)15-23(22)28/h4-10,15,19H,3,11-14,16-18H2,1-2H3,(H,29,34)
• InChIKey: PWCBJEMWOGFNPX-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 116.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[8-(2-chloro-4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide (CID 3523505) is 2-[8-(2-chloro-4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide.

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

The canonical SMILES for 2-[8-(2-chloro-4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide is CCC(C)CNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)CC2)C1=O.

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

The InChIKey is PWCBJEMWOGFNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O5/c1-3-19(2)16-29-24(34)17-31-18-32(20-7-5-4-6-8-20)27(26(31)36)11-13-30(14-12-27)25(35)22-10-9-21(33(37)38)15-23(22)28/h4-10,15,19H,3,11-14,16-18H2,1-2H3,(H,29,34).

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

2-[8-(2-chloro-4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide has a molecular weight of 542.04 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2-chloro-4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-methylbutyl)acetamide is sourced from PubChem (CID 3523505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).