3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one

C33H56N4O — CID 11191683

About 3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one

3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 11191683) has the molecular formula C33H56N4O and a molecular weight of 524.84 g/mol. Its IUPAC name is 3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 11191683
• Molecular Formula: C33H56N4O
• Molecular Weight: 524.84 g/mol
• Exact Mass: 524.45
• IUPAC Name: 3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CC(C)C1CCC(N2CCC3(CC2)C(=O)N(CCCCCCCCCN(C)C)CN3c2ccccc2)CC1
• InChI: InChI=1S/C33H56N4O/c1-28(2)29-17-19-30(20-18-29)35-25-21-33(22-26-35)32(38)36(27-37(33)31-15-11-10-12-16-31)24-14-9-7-5-6-8-13-23-34(3)4/h10-12,15-16,28-30H,5-9,13-14,17-27H2,1-4H3
• InChIKey: KQUYXDKOXBGYGV-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 30.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.84
LogP ≤ 5	6.63
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 3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 11191683) is 3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one is CC(C)C1CCC(N2CCC3(CC2)C(=O)N(CCCCCCCCCN(C)C)CN3c2ccccc2)CC1.

What is the InChIKey of 3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is KQUYXDKOXBGYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4O/c1-28(2)29-17-19-30(20-18-29)35-25-21-33(22-26-35)32(38)36(27-37(33)31-15-11-10-12-16-31)24-14-9-7-5-6-8-13-23-34(3)4/h10-12,15-16,28-30H,5-9,13-14,17-27H2,1-4H3.

What are the key properties of 3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?

3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 524.84 g/mol, XLogP of 6.63, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(dimethylamino)nonyl]-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 11191683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).