2-[(4-methoxyphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one

C32H42N4O3 — CID 67368327

About 2-[(4-methoxyphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one

2-[(4-methoxyphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67368327) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 67368327
• Molecular Formula: C32H42N4O3
• Molecular Weight: 530.71 g/mol
• Exact Mass: 530.33
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: COc1ccc(CN2CCC3(CCN(C(C(=O)N4CCCC4)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1
• InChI: InChI=1S/C32H42N4O3/c1-39-26-11-9-24(10-12-26)23-36-20-15-32(31(36)38)13-18-34(19-14-32)29(30(37)35-16-5-6-17-35)28-22-33-21-27(28)25-7-3-2-4-8-25/h2-4,7-12,27-29,33H,5-6,13-23H2,1H3/t27-,28-,29?/m1/s1
• InChIKey: UKKUBLSJJWQWKA-KSSJMHQNSA-N
• XLogP: 3.50
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.71
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-methoxyphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67368327) is 2-[(4-methoxyphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one.

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

The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one is COc1ccc(CN2CCC3(CCN(C(C(=O)N4CCCC4)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1.

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

The InChIKey is UKKUBLSJJWQWKA-KSSJMHQNSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-39-26-11-9-24(10-12-26)23-36-20-15-32(31(36)38)13-18-34(19-14-32)29(30(37)35-16-5-6-17-35)28-22-33-21-27(28)25-7-3-2-4-8-25/h2-4,7-12,27-29,33H,5-6,13-23H2,1H3/t27-,28-,29?/m1/s1.

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

2-[(4-methoxyphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 530.71 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl]-8-[2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]-2-pyrrolidin-1-ylethyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67368327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).