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

C33H44N4O4 — CID 67369275

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

[(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] N-cyclopentylcarbamate (PubChem CID 67369275) has the molecular formula C33H44N4O4 and a molecular weight of 560.74 g/mol. Its IUPAC name is [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] N-cyclopentylcarbamate.

Molecular Properties

• Compound Name: [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] N-cyclopentylcarbamate
• PubChem CID: 67369275
• Molecular Formula: C33H44N4O4
• Molecular Weight: 560.74 g/mol
• Exact Mass: 560.34
• IUPAC Name: [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] N-cyclopentylcarbamate
• SMILES: COc1ccc(CN2CCC3(CCN(C[C@H]4CN(OC(=O)NC5CCCC5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1
• InChI: InChI=1S/C33H44N4O4/c1-40-29-13-11-25(12-14-29)21-36-20-17-33(31(36)38)15-18-35(19-16-33)22-27-23-37(24-30(27)26-7-3-2-4-8-26)41-32(39)34-28-9-5-6-10-28/h2-4,7-8,11-14,27-28,30H,5-6,9-10,15-24H2,1H3,(H,34,39)/t27-,30+/m0/s1
• InChIKey: BRMHQGDCEOMKND-BHBYDHKZSA-N
• XLogP: 4.81
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.74
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] N-cyclopentylcarbamate (CID 67369275) is [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] N-cyclopentylcarbamate.

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

The canonical SMILES for [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] N-cyclopentylcarbamate is COc1ccc(CN2CCC3(CCN(C[C@H]4CN(OC(=O)NC5CCCC5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1.

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

The InChIKey is BRMHQGDCEOMKND-BHBYDHKZSA-N. The full InChI is InChI=1S/C33H44N4O4/c1-40-29-13-11-25(12-14-29)21-36-20-17-33(31(36)38)15-18-35(19-16-33)22-27-23-37(24-30(27)26-7-3-2-4-8-26)41-32(39)34-28-9-5-6-10-28/h2-4,7-8,11-14,27-28,30H,5-6,9-10,15-24H2,1H3,(H,34,39)/t27-,30+/m0/s1.

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

[(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] N-cyclopentylcarbamate has a molecular weight of 560.74 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] N-cyclopentylcarbamate is sourced from PubChem (CID 67369275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).