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

C30H39N3O5S — CID 67368685

IUPAC8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOCC(=O)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(S(C)(=O)=O)cc2)C3=O)C(c2ccccc2)C1
InChIInChI=1S/C30H39N3O5S/c1-38-22-28(34)33-20-25(27(21-33)24-6-4-3-5-7-24)19-31-15-12-30(13-16-31)14-17-32(29(30)35)18-23-8-10-26(11-9-23)39(2,36)37/h3-11,25,27H,12-22H2,1-2H3
InChIKeyFJERIMWZWMLYBS-UHFFFAOYSA-N
MW553.73 g/mol
LogP2.79
Rot. Bonds8

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

8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 67368685) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is 8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID67368685
Molecular FormulaC30H39N3O5S
Molecular Weight553.73 g/mol
Exact Mass553.26
IUPAC Name8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOCC(=O)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(S(C)(=O)=O)cc2)C3=O)C(c2ccccc2)C1
InChIInChI=1S/C30H39N3O5S/c1-38-22-28(34)33-20-25(27(21-33)24-6-4-3-5-7-24)19-31-15-12-30(13-16-31)14-17-32(29(30)35)18-23-8-10-26(11-9-23)39(2,36)37/h3-11,25,27H,12-22H2,1-2H3
InChIKeyFJERIMWZWMLYBS-UHFFFAOYSA-N
XLogP2.79
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[[1-(2-cyclopropylacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67369627
8-[(1-acetyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 67369804
8-[[1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367908
8-[[1-(cyclobutanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368068
2-[(4-methylsulfonylphenyl)methyl]-8-[[4-phenyl-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368786
8-[[1-(2-methylbenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67368930
8-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 58982006
8-[[(3S,4S)-1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 11387863
8-[[1-(2-fluorobenzoyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367832
8-[[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;trihydrochloride
CID 67372302
2-[(4-chlorophenyl)methyl]-8-[[(3S,4S)-4-phenyl-1-propanoylpyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67367818
8-[(1-cyclopentylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one
CID 67369727

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one (CID 67368685) is 8-[[1-(2-methoxyacetyl)-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-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is COCC(=O)N1CC(CN2CCC3(CC2)CCN(Cc2ccc(S(C)(=O)=O)cc2)C3=O)C(c2ccccc2)C1.
What is the InChIKey of 8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is FJERIMWZWMLYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-38-22-28(34)33-20-25(27(21-33)24-6-4-3-5-7-24)19-31-15-12-30(13-16-31)14-17-32(29(30)35)18-23-8-10-26(11-9-23)39(2,36)37/h3-11,25,27H,12-22H2,1-2H3.
What are the key properties of 8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 553.73 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2-methoxyacetyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methylsulfonylphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 67368685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).