2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one

C33H38N4O3 — CID 11753026

About 2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one

2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 11753026) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 11753026
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: COc1ccc(CN2CCC3(CCN(C[C@H]4CN(C(=O)c5cccnc5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1
• InChI: InChI=1S/C33H38N4O3/c1-40-29-11-9-25(10-12-29)21-36-19-15-33(32(36)39)13-17-35(18-14-33)22-28-23-37(31(38)27-8-5-16-34-20-27)24-30(28)26-6-3-2-4-7-26/h2-12,16,20,28,30H,13-15,17-19,21-24H2,1H3/t28-,30+/m0/s1
• InChIKey: ZTYAHTJDSLJQTI-MFMCTBQISA-N
• XLogP: 4.46
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 11753026) is 2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one.

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

The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is COc1ccc(CN2CCC3(CCN(C[C@H]4CN(C(=O)c5cccnc5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1.

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

The InChIKey is ZTYAHTJDSLJQTI-MFMCTBQISA-N. The full InChI is InChI=1S/C33H38N4O3/c1-40-29-11-9-25(10-12-29)21-36-19-15-33(32(36)39)13-17-35(18-14-33)22-28-23-37(31(38)27-8-5-16-34-20-27)24-30(28)26-6-3-2-4-7-26/h2-12,16,20,28,30H,13-15,17-19,21-24H2,1H3/t28-,30+/m0/s1.

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

2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 538.69 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-(pyridine-3-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 11753026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).