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

C31H41N3O3 — CID 67368658

IUPAC2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(CN2CCC3(CCN(C(C(=O)C(C)C)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C31H41N3O3/c1-22(2)29(35)28(27-20-32-19-26(27)24-7-5-4-6-8-24)33-16-13-31(14-17-33)15-18-34(30(31)36)21-23-9-11-25(37-3)12-10-23/h4-12,22,26-28,32H,13-21H2,1-3H3/t26-,27-,28?/m1/s1
InChIKeyCDJMUUSICUYGQM-GORYFVAVSA-N
MW503.69 g/mol
LogP4.11
Rot. Bonds8

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

2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67368658) has the molecular formula C31H41N3O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID67368658
Molecular FormulaC31H41N3O3
Molecular Weight503.69 g/mol
Exact Mass503.31
IUPAC Name2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1ccc(CN2CCC3(CCN(C(C(=O)C(C)C)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C31H41N3O3/c1-22(2)29(35)28(27-20-32-19-26(27)24-7-5-4-6-8-24)33-16-13-31(14-17-33)15-18-34(30(31)36)21-23-9-11-25(37-3)12-10-23/h4-12,22,26-28,32H,13-21H2,1-3H3/t26-,27-,28?/m1/s1
InChIKeyCDJMUUSICUYGQM-GORYFVAVSA-N
XLogP4.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67368658) is 2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one is COc1ccc(CN2CCC3(CCN(C(C(=O)C(C)C)[C@@H]4CNC[C@@H]4c4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is CDJMUUSICUYGQM-GORYFVAVSA-N. The full InChI is InChI=1S/C31H41N3O3/c1-22(2)29(35)28(27-20-32-19-26(27)24-7-5-4-6-8-24)33-16-13-31(14-17-33)15-18-34(30(31)36)21-23-9-11-25(37-3)12-10-23/h4-12,22,26-28,32H,13-21H2,1-3H3/t26-,27-,28?/m1/s1.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[(4-methoxyphenyl)methyl]-8-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 503.69 g/mol, XLogP of 4.11, 8 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-[3-methyl-2-oxo-1-[(3S,4S)-4-phenylpyrrolidin-3-yl]butyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67368658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).