8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

C35H41N3O4S — CID 67368930

IUPAC8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1ccccc1C(=O)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(S(C)(=O)=O)cc2)C3=O)C(c2ccccc2)C1
InChIInChI=1S/C35H41N3O4S/c1-26-8-6-7-11-31(26)33(39)38-24-29(32(25-38)28-9-4-3-5-10-28)23-36-19-16-35(17-20-36)18-21-37(34(35)40)22-27-12-14-30(15-13-27)43(2,41)42/h3-15,29,32H,16-25H2,1-2H3
InChIKeyHYGSHOFAGNKHLW-UHFFFAOYSA-N
MW599.80 g/mol
LogP4.77
Rot. Bonds7

About 8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one

8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67368930) has the molecular formula C35H41N3O4S and a molecular weight of 599.80 g/mol. Its IUPAC name is 8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID67368930
Molecular FormulaC35H41N3O4S
Molecular Weight599.80 g/mol
Exact Mass599.28
IUPAC Name8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCc1ccccc1C(=O)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(S(C)(=O)=O)cc2)C3=O)C(c2ccccc2)C1
InChIInChI=1S/C35H41N3O4S/c1-26-8-6-7-11-31(26)33(39)38-24-29(32(25-38)28-9-4-3-5-10-28)23-36-19-16-35(17-20-36)18-21-37(34(35)40)22-27-12-14-30(15-13-27)43(2,41)42/h3-15,29,32H,16-25H2,1-2H3
InChIKeyHYGSHOFAGNKHLW-UHFFFAOYSA-N
XLogP4.77
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.80
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-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 8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67368930) is 8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is Cc1ccccc1C(=O)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(S(C)(=O)=O)cc2)C3=O)C(c2ccccc2)C1.
What is the InChIKey of 8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is HYGSHOFAGNKHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O4S/c1-26-8-6-7-11-31(26)33(39)38-24-29(32(25-38)28-9-4-3-5-10-28)23-36-19-16-35(17-20-36)18-21-37(34(35)40)22-27-12-14-30(15-13-27)43(2,41)42/h3-15,29,32H,16-25H2,1-2H3.
What are the key properties of 8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 599.80 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67368930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).