8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

C33H44ClN3O3 — CID 162335236

About 8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride

8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (PubChem CID 162335236) has the molecular formula C33H44ClN3O3 and a molecular weight of 566.19 g/mol. Its IUPAC name is 8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• PubChem CID: 162335236
• Molecular Formula: C33H44ClN3O3
• Molecular Weight: 566.19 g/mol
• Exact Mass: 565.31
• IUPAC Name: 8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
• SMILES: COc1ccc(CN2CCC3(CCN(C[C@H]4CN(C(=O)C5CCCC5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1.Cl
• InChI: InChI=1S/C33H43N3O3.ClH/c1-39-29-13-11-25(12-14-29)21-35-20-17-33(32(35)38)15-18-34(19-16-33)22-28-23-36(31(37)27-9-5-6-10-27)24-30(28)26-7-3-2-4-8-26;/h2-4,7-8,11-14,27-28,30H,5-6,9-10,15-24H2,1H3;1H/t28-,30+;/m0./s1
• InChIKey: HUFCDGSTSZSLMN-VYVVXECBSA-N
• XLogP: 5.36
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.19
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The IUPAC name of 8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride (CID 162335236) is 8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride.

What is the SMILES notation for 8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The canonical SMILES for 8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is COc1ccc(CN2CCC3(CCN(C[C@H]4CN(C(=O)C5CCCC5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1.Cl.

What is the InChIKey of 8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

The InChIKey is HUFCDGSTSZSLMN-VYVVXECBSA-N. The full InChI is InChI=1S/C33H43N3O3.ClH/c1-39-29-13-11-25(12-14-29)21-35-20-17-33(32(35)38)15-18-34(19-16-33)22-28-23-36(31(37)27-9-5-6-10-27)24-30(28)26-7-3-2-4-8-26;/h2-4,7-8,11-14,27-28,30H,5-6,9-10,15-24H2,1H3;1H/t28-,30+;/m0./s1.

What are the key properties of 8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride?

8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride has a molecular weight of 566.19 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride is sourced from PubChem (CID 162335236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).