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

C25H31ClFNO2 — CID 71666954

IUPAC(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
SMILESCl.Fc1ccc(COc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1
InChIInChI=1S/C25H30FNO2.ClH/c26-19-10-8-17(9-11-19)16-29-20-12-13-23-22(15-20)25-21(7-4-14-28-25)24(27-23)18-5-2-1-3-6-18;/h8-13,15,18,21,24-25,27H,1-7,14,16H2;1H/t21-,24+,25-;/m0./s1
InChIKeyAMERQOHIFHQDOE-KWMWCNIKSA-N
MW431.98 g/mol
LogP6.67
Rot. Bonds4

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

(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride (PubChem CID 71666954) has the molecular formula C25H31ClFNO2 and a molecular weight of 431.98 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
PubChem CID71666954
Molecular FormulaC25H31ClFNO2
Molecular Weight431.98 g/mol
Exact Mass431.20
IUPAC Name(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
SMILESCl.Fc1ccc(COc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1
InChIInChI=1S/C25H30FNO2.ClH/c26-19-10-8-17(9-11-19)16-29-20-12-13-23-22(15-20)25-21(7-4-14-28-25)24(27-23)18-5-2-1-3-6-18;/h8-13,15,18,21,24-25,27H,1-7,14,16H2;1H/t21-,24+,25-;/m0./s1
InChIKeyAMERQOHIFHQDOE-KWMWCNIKSA-N
XLogP6.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.98
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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

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Related Compounds

(4aS,5S,10bS)-5-cyclopentyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655747
(4aS,5R,10bS)-5-cyclohexyl-9-(trifluoromethylsulfanyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71667518
(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
(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
propyl (4aS,5R)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carboxylate
CID 126634504
(4aS,5S,10bS)-9-butoxy-5-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 163853713
(4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide
CID 71666947
(4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 51689850
(4aR,5R,10bR)-5-(2-ethoxyphenyl)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 98478414
(4aR,5S,10bR)-9-fluoro-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 7449335
4-[(4aR,5R,10bR)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol
CID 102464253
4-[(4aR,5S,10bS)-9-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]butan-1-ol
CID 95735461

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride?
The IUPAC name of (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride (CID 71666954) is (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-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-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride?
The canonical SMILES for (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride is Cl.Fc1ccc(COc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1.
What is the InChIKey of (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride?
The InChIKey is AMERQOHIFHQDOE-KWMWCNIKSA-N. The full InChI is InChI=1S/C25H30FNO2.ClH/c26-19-10-8-17(9-11-19)16-29-20-12-13-23-22(15-20)25-21(7-4-14-28-25)24(27-23)18-5-2-1-3-6-18;/h8-13,15,18,21,24-25,27H,1-7,14,16H2;1H/t21-,24+,25-;/m0./s1.
What are the key properties of (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride?
(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride has a molecular weight of 431.98 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride is sourced from PubChem (CID 71666954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).