N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

C27H30N6O5 — CID 3721950

About N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide

N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 3721950) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

• Compound Name: N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
• PubChem CID: 3721950
• Molecular Formula: C27H30N6O5
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.23
• IUPAC Name: N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
• SMILES: COc1ccccc1NC(=O)N1CCC2(CCN(C(=O)Cn3ccc(-c4cccc([N+](=O)[O-])c4)n3)C2)CC1
• InChI: InChI=1S/C27H30N6O5/c1-38-24-8-3-2-7-23(24)28-26(35)30-14-10-27(11-15-30)12-16-31(19-27)25(34)18-32-13-9-22(29-32)20-5-4-6-21(17-20)33(36)37/h2-9,13,17H,10-12,14-16,18-19H2,1H3,(H,28,35)
• InChIKey: BTOWWIAFCTTWQP-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 122.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.01
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 N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?

The IUPAC name of N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide (CID 3721950) is N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide.

What is the SMILES notation for N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?

The canonical SMILES for N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is COc1ccccc1NC(=O)N1CCC2(CCN(C(=O)Cn3ccc(-c4cccc([N+](=O)[O-])c4)n3)C2)CC1.

What is the InChIKey of N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?

The InChIKey is BTOWWIAFCTTWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-38-24-8-3-2-7-23(24)28-26(35)30-14-10-27(11-15-30)12-16-31(19-27)25(34)18-32-13-9-22(29-32)20-5-4-6-21(17-20)33(36)37/h2-9,13,17H,10-12,14-16,18-19H2,1H3,(H,28,35).

What are the key properties of N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide?

N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 518.57 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 3721950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).