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

C27H33N5O6 — CID 42773672

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

N-(3-ethoxypropyl)-2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 42773672) has the molecular formula C27H33N5O6 and a molecular weight of 523.59 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-ethoxypropyl)-2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• PubChem CID: 42773672
• Molecular Formula: C27H33N5O6
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.24
• IUPAC Name: N-(3-ethoxypropyl)-2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• SMILES: CCOCCCNC(=O)CN1CN(c2ccccc2)C2(CCN(C(=O)c3ccc([N+](=O)[O-])cc3)CC2)C1=O
• InChI: InChI=1S/C27H33N5O6/c1-2-38-18-6-15-28-24(33)19-30-20-31(22-7-4-3-5-8-22)27(26(30)35)13-16-29(17-14-27)25(34)21-9-11-23(12-10-21)32(36)37/h3-5,7-12H,2,6,13-20H2,1H3,(H,28,33)
• InChIKey: SKVDNABAXAHPCK-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 125.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-(3-ethoxypropyl)-2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?

The IUPAC name of N-(3-ethoxypropyl)-2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 42773672) is N-(3-ethoxypropyl)-2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

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

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

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

The InChIKey is SKVDNABAXAHPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O6/c1-2-38-18-6-15-28-24(33)19-30-20-31(22-7-4-3-5-8-22)27(26(30)35)13-16-29(17-14-27)25(34)21-9-11-23(12-10-21)32(36)37/h3-5,7-12H,2,6,13-20H2,1H3,(H,28,33).

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

N-(3-ethoxypropyl)-2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 523.59 g/mol, XLogP of 2.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethoxypropyl)-2-[8-(4-nitrobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 42773672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).