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

C24H27Cl2NO2 — CID 71655347

IUPAC(4aS,5R,10bS)-5-cyclohexyl-9-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESClc1ccc(Oc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1Cl
InChIInChI=1S/C24H27Cl2NO2/c25-20-10-8-17(14-21(20)26)29-16-9-11-22-19(13-16)24-18(7-4-12-28-24)23(27-22)15-5-2-1-3-6-15/h8-11,13-15,18,23-24,27H,1-7,12H2/t18-,23+,24-/m0/s1
InChIKeyRVVBFSLHYPTUOP-GLYQVZKVSA-N
MW432.39 g/mol
LogP7.63
Rot. Bonds3

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

(4aS,5R,10bS)-5-cyclohexyl-9-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71655347) has the molecular formula C24H27Cl2NO2 and a molecular weight of 432.39 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-cyclohexyl-9-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-cyclohexyl-9-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71655347
Molecular FormulaC24H27Cl2NO2
Molecular Weight432.39 g/mol
Exact Mass431.14
IUPAC Name(4aS,5R,10bS)-5-cyclohexyl-9-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESClc1ccc(Oc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1Cl
InChIInChI=1S/C24H27Cl2NO2/c25-20-10-8-17(14-21(20)26)29-16-9-11-22-19(13-16)24-18(7-4-12-28-24)23(27-22)15-5-2-1-3-6-15/h8-11,13-15,18,23-24,27H,1-7,12H2/t18-,23+,24-/m0/s1
InChIKeyRVVBFSLHYPTUOP-GLYQVZKVSA-N
XLogP7.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(4aS,5R,10bS)-5-(1-benzylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71654695
(4aS,5R,10bS)-9-(4-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655284
(4aS,5R,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655286
(4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655287
(4aS,5R,10bS)-9-(2-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655288
(4aS,5R,10bS)-5-cyclohexyl-9-phenoxy-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655349
(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655416
(4aS,5R,10bS)-5-cyclohexyl-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655418
(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655478
(3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 71655610
(4aS,5R,10bS)-9-(3-methylbutoxy)-5-(oxan-4-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655748
(4aS,5S,10bS)-9-(4-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655285

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-cyclohexyl-9-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-cyclohexyl-9-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71655347) is (4aS,5R,10bS)-5-cyclohexyl-9-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-cyclohexyl-9-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-cyclohexyl-9-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is Clc1ccc(Oc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@@H](C2CCCCC2)N3)cc1Cl.
What is the InChIKey of (4aS,5R,10bS)-5-cyclohexyl-9-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is RVVBFSLHYPTUOP-GLYQVZKVSA-N. The full InChI is InChI=1S/C24H27Cl2NO2/c25-20-10-8-17(14-21(20)26)29-16-9-11-22-19(13-16)24-18(7-4-12-28-24)23(27-22)15-5-2-1-3-6-15/h8-11,13-15,18,23-24,27H,1-7,12H2/t18-,23+,24-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-cyclohexyl-9-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-cyclohexyl-9-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 432.39 g/mol, XLogP of 7.63, 3 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-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71655347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).