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

C31H42N4O — CID 25190618

About 3-[2-(cyclopropylmethylamino)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-(cyclopropylmethylamino)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 25190618) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethylamino)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-(cyclopropylmethylamino)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: 25190618
• Molecular Formula: C31H42N4O
• Molecular Weight: 486.70 g/mol
• Exact Mass: 486.34
• IUPAC Name: 3-[2-(cyclopropylmethylamino)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(CCNCC2CC2)CN3c2ccccc2)c2ccccc21
• InChI: InChI=1S/C31H42N4O/c1-30(2)15-14-28(26-10-6-7-11-27(26)30)33-19-16-31(17-20-33)29(36)34(21-18-32-22-24-12-13-24)23-35(31)25-8-4-3-5-9-25/h3-11,24,28,32H,12-23H2,1-2H3
• InChIKey: LQMOLTNLIVUBMU-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 38.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.70
LogP ≤ 5	4.94
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-(cyclopropylmethylamino)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-(cyclopropylmethylamino)ethyl]-8-(4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 25190618) is 3-[2-(cyclopropylmethylamino)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-(cyclopropylmethylamino)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-(cyclopropylmethylamino)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(CCNCC2CC2)CN3c2ccccc2)c2ccccc21.

What is the InChIKey of 3-[2-(cyclopropylmethylamino)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 LQMOLTNLIVUBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O/c1-30(2)15-14-28(26-10-6-7-11-27(26)30)33-19-16-31(17-20-33)29(36)34(21-18-32-22-24-12-13-24)23-35(31)25-8-4-3-5-9-25/h3-11,24,28,32H,12-23H2,1-2H3.

What are the key properties of 3-[2-(cyclopropylmethylamino)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-(cyclopropylmethylamino)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 486.70 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(cyclopropylmethylamino)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 25190618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).