8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

C29H39N5O — CID 130249034

About 8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130249034) has the molecular formula C29H39N5O and a molecular weight of 473.67 g/mol. Its IUPAC name is 8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

• Compound Name: 8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
• PubChem CID: 130249034
• Molecular Formula: C29H39N5O
• Molecular Weight: 473.67 g/mol
• Exact Mass: 473.32
• IUPAC Name: 8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one
• SMILES: CC1C#CC(N2CCNCC2)=CC(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)NC2=O)=C1
• InChI: InChI=1S/C29H39N5O/c1-23-9-10-26(33-17-15-30-16-18-33)20-24(19-23)21-34-22-28(31-27(34)35)11-13-29(14-12-28,32(2)3)25-7-5-4-6-8-25/h4-8,19-20,23,30H,11-18,21-22H2,1-3H3,(H,31,35)
• InChIKey: JYRLKYZAQWIAIC-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 50.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.67
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

The IUPAC name of 8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one (CID 130249034) is 8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one.

What is the SMILES notation for 8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

The canonical SMILES for 8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is CC1C#CC(N2CCNCC2)=CC(CN2CC3(CCC(c4ccccc4)(N(C)C)CC3)NC2=O)=C1.

What is the InChIKey of 8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

The InChIKey is JYRLKYZAQWIAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O/c1-23-9-10-26(33-17-15-30-16-18-33)20-24(19-23)21-34-22-28(31-27(34)35)11-13-29(14-12-28,32(2)3)25-7-5-4-6-8-25/h4-8,19-20,23,30H,11-18,21-22H2,1-3H3,(H,31,35).

What are the key properties of 8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one?

8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 473.67 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(dimethylamino)-3-[(3-methyl-6-piperazin-1-ylcyclohepta-1,6-dien-4-yn-1-yl)methyl]-8-phenyl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130249034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).