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

C34H45N3O5 — CID 67369659

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

cyclohexyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate (PubChem CID 67369659) has the molecular formula C34H45N3O5 and a molecular weight of 575.75 g/mol. Its IUPAC name is cyclohexyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate.

Molecular Properties

• Compound Name: cyclohexyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate
• PubChem CID: 67369659
• Molecular Formula: C34H45N3O5
• Molecular Weight: 575.75 g/mol
• Exact Mass: 575.34
• IUPAC Name: cyclohexyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate
• SMILES: COc1ccc(CN2CCC3(CCN(C[C@H]4CN(OC(=O)OC5CCCCC5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1
• InChI: InChI=1S/C34H45N3O5/c1-40-29-14-12-26(13-15-29)22-36-21-18-34(32(36)38)16-19-35(20-17-34)23-28-24-37(25-31(28)27-8-4-2-5-9-27)42-33(39)41-30-10-6-3-7-11-30/h2,4-5,8-9,12-15,28,30-31H,3,6-7,10-11,16-25H2,1H3/t28-,31+/m0/s1
• InChIKey: ATUULRZAMYUCGR-QCENPCRXSA-N
• XLogP: 5.63
• TPSA: 71.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cyclohexyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate (CID 67369659) is cyclohexyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate.

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

The canonical SMILES for cyclohexyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate is COc1ccc(CN2CCC3(CCN(C[C@H]4CN(OC(=O)OC5CCCCC5)C[C@@H]4c4ccccc4)CC3)C2=O)cc1.

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

The InChIKey is ATUULRZAMYUCGR-QCENPCRXSA-N. The full InChI is InChI=1S/C34H45N3O5/c1-40-29-14-12-26(13-15-29)22-36-21-18-34(32(36)38)16-19-35(20-17-34)23-28-24-37(25-31(28)27-8-4-2-5-9-27)42-33(39)41-30-10-6-3-7-11-30/h2,4-5,8-9,12-15,28,30-31H,3,6-7,10-11,16-25H2,1H3/t28-,31+/m0/s1.

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

cyclohexyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate has a molecular weight of 575.75 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl [(3S,4S)-3-[[2-[(4-methoxyphenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]-4-phenylpyrrolidin-1-yl] carbonate is sourced from PubChem (CID 67369659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).