(4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride

C23H35ClN2O3S — CID 71666514

IUPAC(4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
SMILESCl.O=S(=O)(c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2)N1CCCCC1
InChIInChI=1S/C23H34N2O3S.ClH/c26-29(27,25-13-5-2-6-14-25)18-11-12-21-20(16-18)23-19(10-7-15-28-23)22(24-21)17-8-3-1-4-9-17;/h11-12,16-17,19,22-24H,1-10,13-15H2;1H/t19-,22+,23-;/m0./s1
InChIKeySQXHOBLZYJGYBM-ZGBBJXPZSA-N
MW455.06 g/mol
LogP5.13
Rot. Bonds3

About (4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride

(4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride (PubChem CID 71666514) has the molecular formula C23H35ClN2O3S and a molecular weight of 455.06 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
PubChem CID71666514
Molecular FormulaC23H35ClN2O3S
Molecular Weight455.06 g/mol
Exact Mass454.21
IUPAC Name(4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
SMILESCl.O=S(=O)(c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2)N1CCCCC1
InChIInChI=1S/C23H34N2O3S.ClH/c26-29(27,25-13-5-2-6-14-25)18-11-12-21-20(16-18)23-19(10-7-15-28-23)22(24-21)17-8-3-1-4-9-17;/h11-12,16-17,19,22-24H,1-10,13-15H2;1H/t19-,22+,23-;/m0./s1
InChIKeySQXHOBLZYJGYBM-ZGBBJXPZSA-N
XLogP5.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.06
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride with MolForge

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Related Compounds

(4aS,5R,10bS)-5-cyclopentyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71666814
(4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71667518
5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 78144869
1-[(4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]-3-(2,3-dichlorophenyl)urea
CID 126634198
propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate
CID 126634504
(3aS,4S)-4-(1-acetylpiperidin-4-yl)-N-(3,4-dimethylphenyl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline-8-sulfonamide
CID 170925233
7-piperidin-1-ylsulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20949437
8-(azepan-1-ylsulfonyl)-4-(2,6-dichlorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243013
3-cyclohexyl-7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 22324007
4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239503
(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71667964
4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242856

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride?
The IUPAC name of (4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride (CID 71666514) is (4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride.
What is the SMILES notation for (4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride?
The canonical SMILES for (4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride is Cl.O=S(=O)(c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2)N1CCCCC1.
What is the InChIKey of (4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride?
The InChIKey is SQXHOBLZYJGYBM-ZGBBJXPZSA-N. The full InChI is InChI=1S/C23H34N2O3S.ClH/c26-29(27,25-13-5-2-6-14-25)18-11-12-21-20(16-18)23-19(10-7-15-28-23)22(24-21)17-8-3-1-4-9-17;/h11-12,16-17,19,22-24H,1-10,13-15H2;1H/t19-,22+,23-;/m0./s1.
What are the key properties of (4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride?
(4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride has a molecular weight of 455.06 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride is sourced from PubChem (CID 71666514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).