1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione

C22H30N4O5S — CID 50831845

IUPAC1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione
SMILESCC1CCCCN1S(=O)(=O)c1ccc2c(c1)c(=O)n(CCC(=O)N1CCCC1)c(=O)n2C
InChIInChI=1S/C22H30N4O5S/c1-16-7-3-4-13-26(16)32(30,31)17-8-9-19-18(15-17)21(28)25(22(29)23(19)2)14-10-20(27)24-11-5-6-12-24/h8-9,15-16H,3-7,10-14H2,1-2H3
InChIKeyWNBRNOQCGQWYEO-UHFFFAOYSA-N
MW462.57 g/mol
LogP1.28
Rot. Bonds5

About 1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione

1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione (PubChem CID 50831845) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is 1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione
PubChem CID50831845
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione
SMILESCC1CCCCN1S(=O)(=O)c1ccc2c(c1)c(=O)n(CCC(=O)N1CCCC1)c(=O)n2C
InChIInChI=1S/C22H30N4O5S/c1-16-7-3-4-13-26(16)32(30,31)17-8-9-19-18(15-17)21(28)25(22(29)23(19)2)14-10-20(27)24-11-5-6-12-24/h8-9,15-16H,3-7,10-14H2,1-2H3
InChIKeyWNBRNOQCGQWYEO-UHFFFAOYSA-N
XLogP1.28
TPSA101.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclooctyl-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 46389273
N-butan-2-yl-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831994
1-methyl-2,4-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 92896391
N-(4-chlorophenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50832042
N-(2-ethylphenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831734
N-(2-fluorophenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831755
6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-morpholin-4-yl-3-oxopropyl)-1,3-benzothiazol-2-one
CID 53081101
N-(4-methoxyphenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831969
N-(3-chlorophenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50832017
N-(4-fluoro-2-methylphenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831872
N-(2-ethyl-6-methylphenyl)-1-methyl-2,4-dioxo-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-6-sulfonamide
CID 50831736
3-[2-(azepan-1-yl)-2-oxoethyl]-N-butan-2-yl-1-methyl-2,4-dioxoquinazoline-6-sulfonamide
CID 20974127

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione?
The IUPAC name of 1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione (CID 50831845) is 1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione?
The canonical SMILES for 1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione is CC1CCCCN1S(=O)(=O)c1ccc2c(c1)c(=O)n(CCC(=O)N1CCCC1)c(=O)n2C.
What is the InChIKey of 1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione?
The InChIKey is WNBRNOQCGQWYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-16-7-3-4-13-26(16)32(30,31)17-8-9-19-18(15-17)21(28)25(22(29)23(19)2)14-10-20(27)24-11-5-6-12-24/h8-9,15-16H,3-7,10-14H2,1-2H3.
What are the key properties of 1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione?
1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione has a molecular weight of 462.57 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2-methylpiperidin-1-yl)sulfonyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)quinazoline-2,4-dione is sourced from PubChem (CID 50831845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).