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

C24H28ClNO2 — CID 71655287

IUPAC(4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESClc1cccc(Oc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@H](C2CCCCC2)N3)c1
InChIInChI=1S/C24H28ClNO2/c25-17-8-4-9-18(14-17)28-19-11-12-22-21(15-19)24-20(10-5-13-27-24)23(26-22)16-6-2-1-3-7-16/h4,8-9,11-12,14-16,20,23-24,26H,1-3,5-7,10,13H2/t20-,23-,24-/m0/s1
InChIKeyRLEKFRQTEXBWSB-OYDLWJJNSA-N
MW397.95 g/mol
LogP6.97
Rot. Bonds3

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

(4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71655287) has the molecular formula C24H28ClNO2 and a molecular weight of 397.95 g/mol. Its IUPAC name is (4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71655287
Molecular FormulaC24H28ClNO2
Molecular Weight397.95 g/mol
Exact Mass397.18
IUPAC Name(4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESClc1cccc(Oc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@H](C2CCCCC2)N3)c1
InChIInChI=1S/C24H28ClNO2/c25-17-8-4-9-18(14-17)28-19-11-12-22-21(15-19)24-20(10-5-13-27-24)23(26-22)16-6-2-1-3-7-16/h4,8-9,11-12,14-16,20,23-24,26H,1-3,5-7,10,13H2/t20-,23-,24-/m0/s1
InChIKeyRLEKFRQTEXBWSB-OYDLWJJNSA-N
XLogP6.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.95
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,5R,10bS)-9-(3-methylbutoxy)-5-piperidin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71654693
(4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71654694
(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,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-(3,4-dichlorophenoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71655347
(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

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71655287) is (4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is Clc1cccc(Oc2ccc3c(c2)[C@H]2OCCC[C@H]2[C@H](C2CCCCC2)N3)c1.
What is the InChIKey of (4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is RLEKFRQTEXBWSB-OYDLWJJNSA-N. The full InChI is InChI=1S/C24H28ClNO2/c25-17-8-4-9-18(14-17)28-19-11-12-22-21(15-19)24-20(10-5-13-27-24)23(26-22)16-6-2-1-3-7-16/h4,8-9,11-12,14-16,20,23-24,26H,1-3,5-7,10,13H2/t20-,23-,24-/m0/s1.
What are the key properties of (4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 397.95 g/mol, XLogP of 6.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,10bS)-9-(3-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71655287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).