1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C₂₇H₄₁N₃O₃ — CID 158020054

About 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 158020054) has the molecular formula C₂₇H₄₁N₃O₃ and a molecular weight of 455.64 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
• PubChem CID: 158020054
• Molecular Formula: C₂₇H₄₁N₃O₃
• Molecular Weight: 455.64 g/mol
• Exact Mass: 455.31
• IUPAC Name: 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
• SMILES: COCCCC(=O)CN1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC2CCC2)C1=O
• InChI: InChI=1S/C27H41N3O3/c1-28(2)27(23-11-5-4-6-12-23)16-14-26(15-17-27)21-29(20-24(31)13-8-18-33-3)25(32)30(26)19-22-9-7-10-22/h4-6,11-12,22H,7-10,13-21H2,1-3H3
• InChIKey: HSKQTRAGZSRSIN-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.64
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

The IUPAC name of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 158020054) is 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is COCCCC(=O)CN1CC2(CCC(c3ccccc3)(N(C)C)CC2)N(CC2CCC2)C1=O.

What is the InChIKey of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

The InChIKey is HSKQTRAGZSRSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3/c1-28(2)27(23-11-5-4-6-12-23)16-14-26(15-17-27)21-29(20-24(31)13-8-18-33-3)25(32)30(26)19-22-9-7-10-22/h4-6,11-12,22H,7-10,13-21H2,1-3H3.

What are the key properties of 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 455.64 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclobutylmethyl)-8-(dimethylamino)-3-(5-methoxy-2-oxopentyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 158020054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158020054 — identifiers, structure, computed properties (public domain)

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