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

C21H25NO2 — CID 50812240

IUPAC(4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1ccc(C2Nc3ccc(C)cc3[C@H]3OCCC[C@@H]23)cc1C
InChIInChI=1S/C21H25NO2/c1-13-6-8-18-17(11-13)21-16(5-4-10-24-21)20(22-18)15-7-9-19(23-3)14(2)12-15/h6-9,11-12,16,20-22H,4-5,10H2,1-3H3/t16-,20?,21-/m0/s1
InChIKeyHYRPURIQYUMWBS-SVPGJFCKSA-N
MW323.44 g/mol
LogP4.95
Rot. Bonds2

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

(4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 50812240) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is (4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID50812240
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Name(4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCOc1ccc(C2Nc3ccc(C)cc3[C@H]3OCCC[C@@H]23)cc1C
InChIInChI=1S/C21H25NO2/c1-13-6-8-18-17(11-13)21-16(5-4-10-24-21)20(22-18)15-7-9-19(23-3)14(2)12-15/h6-9,11-12,16,20-22H,4-5,10H2,1-3H3/t16-,20?,21-/m0/s1
InChIKeyHYRPURIQYUMWBS-SVPGJFCKSA-N
XLogP4.95
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-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-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 50812240) is (4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is COc1ccc(C2Nc3ccc(C)cc3[C@H]3OCCC[C@@H]23)cc1C.
What is the InChIKey of (4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is HYRPURIQYUMWBS-SVPGJFCKSA-N. The full InChI is InChI=1S/C21H25NO2/c1-13-6-8-18-17(11-13)21-16(5-4-10-24-21)20(22-18)15-7-9-19(23-3)14(2)12-15/h6-9,11-12,16,20-22H,4-5,10H2,1-3H3/t16-,20?,21-/m0/s1.
What are the key properties of (4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 323.44 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-5-(4-methoxy-3-methylphenyl)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 50812240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).