(3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C23H26ClNO2 — CID 71655610

IUPAC(3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESClc1ccc(Oc2ccc3c(c2)[C@H]2OCC[C@H]2[C@@H](C2CCCCC2)N3)cc1
InChIInChI=1S/C23H26ClNO2/c24-16-6-8-17(9-7-16)27-18-10-11-21-20(14-18)23-19(12-13-26-23)22(25-21)15-4-2-1-3-5-15/h6-11,14-15,19,22-23,25H,1-5,12-13H2/t19-,22+,23-/m0/s1
InChIKeyIPXMQPOUKUOUBT-PMOQBDJRSA-N
MW383.92 g/mol
LogP6.58
Rot. Bonds3

About (3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

(3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 71655610) has the molecular formula C23H26ClNO2 and a molecular weight of 383.92 g/mol. Its IUPAC name is (3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID71655610
Molecular FormulaC23H26ClNO2
Molecular Weight383.92 g/mol
Exact Mass383.17
IUPAC Name(3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESClc1ccc(Oc2ccc3c(c2)[C@H]2OCC[C@H]2[C@@H](C2CCCCC2)N3)cc1
InChIInChI=1S/C23H26ClNO2/c24-16-6-8-17(9-7-16)27-18-10-11-21-20(14-18)23-19(12-13-26-23)22(25-21)15-4-2-1-3-5-15/h6-11,14-15,19,22-23,25H,1-5,12-13H2/t19-,22+,23-/m0/s1
InChIKeyIPXMQPOUKUOUBT-PMOQBDJRSA-N
XLogP6.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.92
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 71655610) is (3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is Clc1ccc(Oc2ccc3c(c2)[C@H]2OCC[C@H]2[C@@H](C2CCCCC2)N3)cc1.
What is the InChIKey of (3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is IPXMQPOUKUOUBT-PMOQBDJRSA-N. The full InChI is InChI=1S/C23H26ClNO2/c24-16-6-8-17(9-7-16)27-18-10-11-21-20(14-18)23-19(12-13-26-23)22(25-21)15-4-2-1-3-5-15/h6-11,14-15,19,22-23,25H,1-5,12-13H2/t19-,22+,23-/m0/s1.
What are the key properties of (3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 383.92 g/mol, XLogP of 6.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bS)-8-(4-chlorophenoxy)-4-cyclohexyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 71655610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).