N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride

C27H35ClN4O3 — CID 159743059

About N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride

N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride (PubChem CID 159743059) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride
• PubChem CID: 159743059
• Molecular Formula: C27H35ClN4O3
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.24
• IUPAC Name: N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride
• SMILES: Cl.O=C(N[C@@H](CCN1CCC2(CC1)CCN(Cc1ccc[n+]([O-])c1)C2=O)c1ccccc1)C1CC1
• InChI: InChI=1S/C27H34N4O3.ClH/c32-25(23-8-9-23)28-24(22-6-2-1-3-7-22)10-15-29-16-11-27(12-17-29)13-18-30(26(27)33)19-21-5-4-14-31(34)20-21;/h1-7,14,20,23-24H,8-13,15-19H2,(H,28,32);1H/t24-;/m0./s1
• InChIKey: LZAVQCKSOMBBFG-JIDHJSLPSA-N
• XLogP: 3.21
• TPSA: 79.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride?

The IUPAC name of N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride (CID 159743059) is N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride.

What is the SMILES notation for N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride?

The canonical SMILES for N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride is Cl.O=C(N[C@@H](CCN1CCC2(CC1)CCN(Cc1ccc[n+]([O-])c1)C2=O)c1ccccc1)C1CC1.

What is the InChIKey of N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride?

The InChIKey is LZAVQCKSOMBBFG-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H34N4O3.ClH/c32-25(23-8-9-23)28-24(22-6-2-1-3-7-22)10-15-29-16-11-27(12-17-29)13-18-30(26(27)33)19-21-5-4-14-31(34)20-21;/h1-7,14,20,23-24H,8-13,15-19H2,(H,28,32);1H/t24-;/m0./s1.

What are the key properties of N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride?

N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride has a molecular weight of 499.06 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[2-[(1-oxidopyridin-1-ium-3-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopropanecarboxamide;hydrochloride is sourced from PubChem (CID 159743059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).