(4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C22H26ClNO — CID 46881764

IUPAC(4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1cccc(Cl)c1)N2
InChIInChI=1S/C22H26ClNO/c1-22(2,3)15-9-10-19-18(13-15)21-17(8-5-11-25-21)20(24-19)14-6-4-7-16(23)12-14/h4,6-7,9-10,12-13,17,20-21,24H,5,8,11H2,1-3H3/t17-,20?,21-/m0/s1
InChIKeyPXZJGWHGYKHETP-ZPWCZAOQSA-N
MW355.91 g/mol
LogP6.27
Rot. Bonds1

About (4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 46881764) has the molecular formula C22H26ClNO and a molecular weight of 355.91 g/mol. Its IUPAC name is (4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID46881764
Molecular FormulaC22H26ClNO
Molecular Weight355.91 g/mol
Exact Mass355.17
IUPAC Name(4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1cccc(Cl)c1)N2
InChIInChI=1S/C22H26ClNO/c1-22(2,3)15-9-10-19-18(13-15)21-17(8-5-11-25-21)20(24-19)14-6-4-7-16(23)12-14/h4,6-7,9-10,12-13,17,20-21,24H,5,8,11H2,1-3H3/t17-,20?,21-/m0/s1
InChIKeyPXZJGWHGYKHETP-ZPWCZAOQSA-N
XLogP6.27
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.91
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 46881764) is (4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1cccc(Cl)c1)N2.
What is the InChIKey of (4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is PXZJGWHGYKHETP-ZPWCZAOQSA-N. The full InChI is InChI=1S/C22H26ClNO/c1-22(2,3)15-9-10-19-18(13-15)21-17(8-5-11-25-21)20(24-19)14-6-4-7-16(23)12-14/h4,6-7,9-10,12-13,17,20-21,24H,5,8,11H2,1-3H3/t17-,20?,21-/m0/s1.
What are the key properties of (4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 355.91 g/mol, XLogP of 6.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 46881764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).