6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

C17H24N2O4S — CID 133130922

IUPAC6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)[C@@]1(O)CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C[C@@H]1C
InChIInChI=1S/C17H24N2O4S/c1-11(2)17(21)10-19(9-12(17)3)24(22,23)14-5-6-15-13(8-14)4-7-16(20)18-15/h5-6,8,11-12,21H,4,7,9-10H2,1-3H3,(H,18,20)/t12-,17-/m0/s1
InChIKeyCCHANQULAFRFCJ-SJCJKPOMSA-N
MW352.46 g/mol
LogP1.60
Rot. Bonds3

About 6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 133130922) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID133130922
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESCC(C)[C@@]1(O)CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C[C@@H]1C
InChIInChI=1S/C17H24N2O4S/c1-11(2)17(21)10-19(9-12(17)3)24(22,23)14-5-6-15-13(8-14)4-7-16(20)18-15/h5-6,8,11-12,21H,4,7,9-10H2,1-3H3,(H,18,20)/t12-,17-/m0/s1
InChIKeyCCHANQULAFRFCJ-SJCJKPOMSA-N
XLogP1.60
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 7012461
6-(4-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 3648361
6-(4-ethylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 8512292
7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 119974817
6-(4-propanoylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 110817203
2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50968398
(3S)-1-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]piperidine-3-carboxamide
CID 8799638
5-(3,4,5-trimethylpiperazin-1-yl)sulfonyl-1,3-dihydroindol-2-one
CID 110662434
6-[[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]sulfonyl]-3,4-dihydro-1H-quinolin-2-one
CID 95765166
7-[3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 20927898
6-(4-butylpiperazin-4-ium-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 9264499
6-(4-benzoylpiperidin-1-yl)sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 55488624

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (CID 133130922) is 6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is CC(C)[C@@]1(O)CN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)C[C@@H]1C.
What is the InChIKey of 6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is CCHANQULAFRFCJ-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-11(2)17(21)10-19(9-12(17)3)24(22,23)14-5-6-15-13(8-14)4-7-16(20)18-15/h5-6,8,11-12,21H,4,7,9-10H2,1-3H3,(H,18,20)/t12-,17-/m0/s1.
What are the key properties of 6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 352.46 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3-hydroxy-4-methyl-3-propan-2-ylpyrrolidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 133130922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).