3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C34H48N4O — CID 25190625

About 3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25190625) has the molecular formula C34H48N4O and a molecular weight of 528.79 g/mol. Its IUPAC name is 3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 25190625
• Molecular Formula: C34H48N4O
• Molecular Weight: 528.79 g/mol
• Exact Mass: 528.38
• IUPAC Name: 3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNCC2CCCCC2)CN3c2ccccc2)c2ccccc21
• InChI: InChI=1S/C34H48N4O/c1-33(2)18-17-31(29-15-9-10-16-30(29)33)36-22-19-34(20-23-36)32(39)37(26-38(34)28-13-7-4-8-14-28)24-21-35-25-27-11-5-3-6-12-27/h4,7-10,13-16,27,31,35H,3,5-6,11-12,17-26H2,1-2H3
• InChIKey: ILOKCGSVWZJCQZ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.79
LogP ≤ 5	6.11
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-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190625) is 3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC1(C)CCC(N2CCC3(CC2)C(=O)N(CCNCC2CCCCC2)CN3c2ccccc2)c2ccccc21.

What is the InChIKey of 3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is ILOKCGSVWZJCQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O/c1-33(2)18-17-31(29-15-9-10-16-30(29)33)36-22-19-34(20-23-36)32(39)37(26-38(34)28-13-7-4-8-14-28)24-21-35-25-27-11-5-3-6-12-27/h4,7-10,13-16,27,31,35H,3,5-6,11-12,17-26H2,1-2H3.

What are the key properties of 3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 528.79 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(cyclohexylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25190625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).