3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone

C23H28N2O3S — CID 7092245

IUPAC3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCc4ccccc43)cc2)C1
InChIInChI=1S/C23H28N2O3S/c1-17-14-18(2)16-24(15-17)29(27,28)21-11-9-20(10-12-21)23(26)25-13-5-7-19-6-3-4-8-22(19)25/h3-4,6,8-12,17-18H,5,7,13-16H2,1-2H3/t17-,18+
InChIKeyKKMMJNHIFDTXRF-HDICACEKSA-N
MW412.56 g/mol
LogP3.95
Rot. Bonds3

About 3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone

3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone (PubChem CID 7092245) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
PubChem CID7092245
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCc4ccccc43)cc2)C1
InChIInChI=1S/C23H28N2O3S/c1-17-14-18(2)16-24(15-17)29(27,28)21-11-9-20(10-12-21)23(26)25-13-5-7-19-6-3-4-8-22(19)25/h3-4,6,8-12,17-18H,5,7,13-16H2,1-2H3/t17-,18+
InChIKeyKKMMJNHIFDTXRF-HDICACEKSA-N
XLogP3.95
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone with MolForge

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Related Compounds

2,3-dihydroindol-1-yl-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 109061546
3,4-dihydro-2H-1,5-benzothiazepin-5-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 26004710
[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2128055
[4-(azepan-1-ylsulfonyl)phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 1158035
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone
CID 51415840
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 18134740
1-[4-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 17498465
2,3-dihydroindol-1-yl-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]methanone
CID 110343726
(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55481052
3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone
CID 26911087
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 2049561

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone (CID 7092245) is 3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCCc4ccccc43)cc2)C1.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone?
The InChIKey is KKMMJNHIFDTXRF-HDICACEKSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-17-14-18(2)16-24(15-17)29(27,28)21-11-9-20(10-12-21)23(26)25-13-5-7-19-6-3-4-8-22(19)25/h3-4,6,8-12,17-18H,5,7,13-16H2,1-2H3/t17-,18+.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone?
3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone has a molecular weight of 412.56 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]methanone is sourced from PubChem (CID 7092245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).