N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride

C31H42ClN3O3 — CID 159548805

About N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride

N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride (PubChem CID 159548805) has the molecular formula C31H42ClN3O3 and a molecular weight of 540.15 g/mol. Its IUPAC name is N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride.

Molecular Properties

• Compound Name: N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride
• PubChem CID: 159548805
• Molecular Formula: C31H42ClN3O3
• Molecular Weight: 540.15 g/mol
• Exact Mass: 539.29
• IUPAC Name: N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride
• SMILES: COc1ccc(CN2CCC3(CC[NH+](CC[C@H](NC(=O)C4CCCC4)c4ccccc4)CC3)C2=O)cc1.[Cl-]
• InChI: InChI=1S/C31H41N3O3.ClH/c1-37-27-13-11-24(12-14-27)23-34-22-18-31(30(34)36)16-20-33(21-17-31)19-15-28(25-7-3-2-4-8-25)32-29(35)26-9-5-6-10-26;/h2-4,7-8,11-14,26,28H,5-6,9-10,15-23H2,1H3,(H,32,35);1H/t28-;/m0./s1
• InChIKey: JDIIWDKEGWJZKY-JCOPYZAKSA-N
• XLogP: 0.53
• TPSA: 63.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.15
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride?

The IUPAC name of N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride (CID 159548805) is N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride.

What is the SMILES notation for N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride?

The canonical SMILES for N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride is COc1ccc(CN2CCC3(CC[NH+](CC[C@H](NC(=O)C4CCCC4)c4ccccc4)CC3)C2=O)cc1.[Cl-].

What is the InChIKey of N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride?

The InChIKey is JDIIWDKEGWJZKY-JCOPYZAKSA-N. The full InChI is InChI=1S/C31H41N3O3.ClH/c1-37-27-13-11-24(12-14-27)23-34-22-18-31(30(34)36)16-20-33(21-17-31)19-15-28(25-7-3-2-4-8-25)32-29(35)26-9-5-6-10-26;/h2-4,7-8,11-14,26,28H,5-6,9-10,15-23H2,1H3,(H,32,35);1H/t28-;/m0./s1.

What are the key properties of N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride?

N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride has a molecular weight of 540.15 g/mol, XLogP of 0.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-3-[2-[(4-methoxyphenyl)methyl]-1-oxo-2-aza-8-azoniaspiro[4.5]decan-8-yl]-1-phenylpropyl]cyclopentanecarboxamide chloride is sourced from PubChem (CID 159548805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).