8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C29H39N3O2 — CID 130202429

About 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130202429) has the molecular formula C29H39N3O2 and a molecular weight of 461.65 g/mol. Its IUPAC name is 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
• PubChem CID: 130202429
• Molecular Formula: C29H39N3O2
• Molecular Weight: 461.65 g/mol
• Exact Mass: 461.30
• IUPAC Name: 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
• SMILES: COc1ccc(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC=C(C)C)C2=O)cc1
• InChI: InChI=1S/C29H39N3O2/c1-23(2)15-20-32-27(33)31(21-24-11-13-26(34-5)14-12-24)22-28(32)16-18-29(19-17-28,30(3)4)25-9-7-6-8-10-25/h6-15H,16-22H2,1-5H3
• InChIKey: FKDAGGISOWYVQF-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 36.02 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.65
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130202429) is 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is COc1ccc(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)N(CC=C(C)C)C2=O)cc1.

What is the InChIKey of 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

The InChIKey is FKDAGGISOWYVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O2/c1-23(2)15-20-32-27(33)31(21-24-11-13-26(34-5)14-12-24)22-28(32)16-18-29(19-17-28,30(3)4)25-9-7-6-8-10-25/h6-15H,16-22H2,1-5H3.

What are the key properties of 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 461.65 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(dimethylamino)-3-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130202429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).