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

C22H27NO2 — CID 50813390

IUPAC(4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCc1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1ccc(OC)c(C)c1)N2
InChIInChI=1S/C22H27NO2/c1-4-15-7-9-19-18(13-15)22-17(6-5-11-25-22)21(23-19)16-8-10-20(24-3)14(2)12-16/h7-10,12-13,17,21-23H,4-6,11H2,1-3H3/t17-,21?,22-/m0/s1
InChIKeyMUHWNZBVJGWSJV-OWHMDLSXSA-N
MW337.46 g/mol
LogP5.20
Rot. Bonds3

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

(4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 50813390) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID50813390
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCc1ccc2c(c1)[C@H]1OCCC[C@H]1C(c1ccc(OC)c(C)c1)N2
InChIInChI=1S/C22H27NO2/c1-4-15-7-9-19-18(13-15)22-17(6-5-11-25-22)21(23-19)16-8-10-20(24-3)14(2)12-16/h7-10,12-13,17,21-23H,4-6,11H2,1-3H3/t17-,21?,22-/m0/s1
InChIKeyMUHWNZBVJGWSJV-OWHMDLSXSA-N
XLogP5.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-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)-9-ethyl-5-(4-methoxy-3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 50813390) is (4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-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(C)c1)N2.
What is the InChIKey of (4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is MUHWNZBVJGWSJV-OWHMDLSXSA-N. The full InChI is InChI=1S/C22H27NO2/c1-4-15-7-9-19-18(13-15)22-17(6-5-11-25-22)21(23-19)16-8-10-20(24-3)14(2)12-16/h7-10,12-13,17,21-23H,4-6,11H2,1-3H3/t17-,21?,22-/m0/s1.
What are the key properties of (4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 337.46 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-9-ethyl-5-(4-methoxy-3-methylphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 50813390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).