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

C22H27NO3 — CID 50813368

IUPAC(4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCc1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1ccc(OC)c(OC)c1)N2
InChIInChI=1S/C22H27NO3/c1-4-14-7-9-18-17(12-14)22-16(6-5-11-26-22)21(23-18)15-8-10-19(24-2)20(13-15)25-3/h7-10,12-13,16,21-23H,4-6,11H2,1-3H3/t16-,21?,22-/m0/s1
InChIKeyFNJNDBVNKGKYSV-URJRECBDSA-N
MW353.46 g/mol
LogP4.90
Rot. Bonds4

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

(4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 50813368) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is (4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID50813368
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name(4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCc1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1ccc(OC)c(OC)c1)N2
InChIInChI=1S/C22H27NO3/c1-4-14-7-9-18-17(12-14)22-16(6-5-11-26-22)21(23-18)15-8-10-19(24-2)20(13-15)25-3/h7-10,12-13,16,21-23H,4-6,11H2,1-3H3/t16-,21?,22-/m0/s1
InChIKeyFNJNDBVNKGKYSV-URJRECBDSA-N
XLogP4.90
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-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,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 50813368) is (4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCc1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1ccc(OC)c(OC)c1)N2.
What is the InChIKey of (4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is FNJNDBVNKGKYSV-URJRECBDSA-N. The full InChI is InChI=1S/C22H27NO3/c1-4-14-7-9-18-17(12-14)22-16(6-5-11-26-22)21(23-18)15-8-10-19(24-2)20(13-15)25-3/h7-10,12-13,16,21-23H,4-6,11H2,1-3H3/t16-,21?,22-/m0/s1.
What are the key properties of (4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 353.46 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-5-(3,4-dimethoxyphenyl)-9-ethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 50813368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).