3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C28H33N5O5 — CID 4586399

About 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 4586399) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 4586399
• Molecular Formula: C28H33N5O5
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.25
• IUPAC Name: 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)C2=O)CC1
• InChI: InChI=1S/C28H33N5O5/c1-21-10-14-29(15-11-21)25(34)19-31-20-32(23-7-3-2-4-8-23)28(27(31)36)12-16-30(17-13-28)26(35)22-6-5-9-24(18-22)33(37)38/h2-9,18,21H,10-17,19-20H2,1H3
• InChIKey: NFLHQCIXVMANHG-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 107.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
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 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 4586399) is 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC1CCN(C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccc([N+](=O)[O-])c4)CC3)C2=O)CC1.

What is the InChIKey of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is NFLHQCIXVMANHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O5/c1-21-10-14-29(15-11-21)25(34)19-31-20-32(23-7-3-2-4-8-23)28(27(31)36)12-16-30(17-13-28)26(35)22-6-5-9-24(18-22)33(37)38/h2-9,18,21H,10-17,19-20H2,1H3.

What are the key properties of 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 519.60 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-8-(3-nitrobenzoyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 4586399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).