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

C29H30N6O5 — CID 3612518

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

2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 3612518) has the molecular formula C29H30N6O5 and a molecular weight of 542.60 g/mol. Its IUPAC name is 2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
• PubChem CID: 3612518
• Molecular Formula: C29H30N6O5
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.23
• IUPAC Name: 2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide
• SMILES: O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1=O)NCCc1ccccn1
• InChI: InChI=1S/C29H30N6O5/c36-26(31-17-13-23-6-4-5-16-30-23)20-33-21-34(24-7-2-1-3-8-24)29(28(33)38)14-18-32(19-15-29)27(37)22-9-11-25(12-10-22)35(39)40/h1-12,16H,13-15,17-21H2,(H,31,36)
• InChIKey: PKEPKMXWFLVMRX-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 128.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.60
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide (CID 3612518) is 2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide.

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

The canonical SMILES for 2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide is O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1=O)NCCc1ccccn1.

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

The InChIKey is PKEPKMXWFLVMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O5/c36-26(31-17-13-23-6-4-5-16-30-23)20-33-21-34(24-7-2-1-3-8-24)29(28(33)38)14-18-32(19-15-29)27(37)22-9-11-25(12-10-22)35(39)40/h1-12,16H,13-15,17-21H2,(H,31,36).

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

2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 542.60 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 3612518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).