3-(6-aminohexyl)-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one

C28H46N4O — CID 11155268

About 3-(6-aminohexyl)-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one

3-(6-aminohexyl)-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 11155268) has the molecular formula C28H46N4O and a molecular weight of 454.70 g/mol. Its IUPAC name is 3-(6-aminohexyl)-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-(6-aminohexyl)-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 11155268
• Molecular Formula: C28H46N4O
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.37
• IUPAC Name: 3-(6-aminohexyl)-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(CCCCCCN)CN3c2ccccc2)CC1
• InChI: InChI=1S/C28H46N4O/c1-23(2)24-12-14-25(15-13-24)30-20-16-28(17-21-30)27(33)31(19-9-4-3-8-18-29)22-32(28)26-10-6-5-7-11-26/h5-7,10-11,23-25H,3-4,8-9,12-22,29H2,1-2H3
• InChIKey: MKPZLYLCLWTUKS-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 52.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
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-(6-aminohexyl)-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-(6-aminohexyl)-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 11155268) is 3-(6-aminohexyl)-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-(6-aminohexyl)-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-(6-aminohexyl)-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(CCCCCCN)CN3c2ccccc2)CC1.

What is the InChIKey of 3-(6-aminohexyl)-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is MKPZLYLCLWTUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O/c1-23(2)24-12-14-25(15-13-24)30-20-16-28(17-21-30)27(33)31(19-9-4-3-8-18-29)22-32(28)26-10-6-5-7-11-26/h5-7,10-11,23-25H,3-4,8-9,12-22,29H2,1-2H3.

What are the key properties of 3-(6-aminohexyl)-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one?

3-(6-aminohexyl)-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 454.70 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(6-aminohexyl)-1-phenyl-8-(4-propan-2-ylcyclohexyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 11155268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).