N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide

C27H40N4O — CID 58033890

About N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide

N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide (PubChem CID 58033890) has the molecular formula C27H40N4O and a molecular weight of 436.64 g/mol. Its IUPAC name is N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide
• PubChem CID: 58033890
• Molecular Formula: C27H40N4O
• Molecular Weight: 436.64 g/mol
• Exact Mass: 436.32
• IUPAC Name: N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide
• SMILES: CCN(C(=O)c1cncn1C)[C@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2ccccc21
• InChI: InChI=1S/C27H40N4O/c1-6-31(25(32)24-19-28-20-29(24)5)23-11-12-27(22-10-8-7-9-21(22)23)14-17-30(18-15-27)16-13-26(2,3)4/h7-10,19-20,23H,6,11-18H2,1-5H3/t23-/m0/s1
• InChIKey: ZDJCKXZCEIQPEE-QHCPKHFHSA-N
• XLogP: 5.19
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide?

The IUPAC name of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide (CID 58033890) is N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide.

What is the SMILES notation for N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide?

The canonical SMILES for N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide is CCN(C(=O)c1cncn1C)[C@H]1CCC2(CCN(CCC(C)(C)C)CC2)c2ccccc21.

What is the InChIKey of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide?

The InChIKey is ZDJCKXZCEIQPEE-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H40N4O/c1-6-31(25(32)24-19-28-20-29(24)5)23-11-12-27(22-10-8-7-9-21(22)23)14-17-30(18-15-27)16-13-26(2,3)4/h7-10,19-20,23H,6,11-18H2,1-5H3/t23-/m0/s1.

What are the key properties of N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide?

N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide has a molecular weight of 436.64 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-N-ethyl-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 58033890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).