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

C24H28ClNO2 — CID 71655285

IUPAC(4aS,5S,10bS)-9-(4-chlorophenoxy)-5-cyclohexyl-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)cc1
InChIInChI=1S/C24H28ClNO2/c25-17-8-10-18(11-9-17)28-19-12-13-22-21(15-19)24-20(7-4-14-27-24)23(26-22)16-5-2-1-3-6-16/h8-13,15-16,20,23-24,26H,1-7,14H2/t20-,23-,24-/m0/s1
InChIKeyJMUKUGRFMFWFPR-OYDLWJJNSA-N
MW397.95 g/mol
LogP6.97
Rot. Bonds3

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

(4aS,5S,10bS)-9-(4-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71655285) has the molecular formula C24H28ClNO2 and a molecular weight of 397.95 g/mol. Its IUPAC name is (4aS,5S,10bS)-9-(4-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5S,10bS)-9-(4-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71655285
Molecular FormulaC24H28ClNO2
Molecular Weight397.95 g/mol
Exact Mass397.18
IUPAC Name(4aS,5S,10bS)-9-(4-chlorophenoxy)-5-cyclohexyl-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)cc1
InChIInChI=1S/C24H28ClNO2/c25-17-8-10-18(11-9-17)28-19-12-13-22-21(15-19)24-20(7-4-14-27-24)23(26-22)16-5-2-1-3-6-16/h8-13,15-16,20,23-24,26H,1-7,14H2/t20-,23-,24-/m0/s1
InChIKeyJMUKUGRFMFWFPR-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-(4-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,10bS)-9-(4-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5S,10bS)-9-(4-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71655285) is (4aS,5S,10bS)-9-(4-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-(4-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5S,10bS)-9-(4-chlorophenoxy)-5-cyclohexyl-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)cc1.
What is the InChIKey of (4aS,5S,10bS)-9-(4-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is JMUKUGRFMFWFPR-OYDLWJJNSA-N. The full InChI is InChI=1S/C24H28ClNO2/c25-17-8-10-18(11-9-17)28-19-12-13-22-21(15-19)24-20(7-4-14-27-24)23(26-22)16-5-2-1-3-6-16/h8-13,15-16,20,23-24,26H,1-7,14H2/t20-,23-,24-/m0/s1.
What are the key properties of (4aS,5S,10bS)-9-(4-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5S,10bS)-9-(4-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-(4-chlorophenoxy)-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71655285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).