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

C22H25NO2 — CID 50812197

IUPAC(4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESC=CCOc1cccc(C2Nc3ccc(C)cc3[C@H]3OCCC[C@@H]23)c1
InChIInChI=1S/C22H25NO2/c1-3-11-24-17-7-4-6-16(14-17)21-18-8-5-12-25-22(18)19-13-15(2)9-10-20(19)23-21/h3-4,6-7,9-10,13-14,18,21-23H,1,5,8,11-12H2,2H3/t18-,21?,22-/m0/s1
InChIKeyGBHFCOKTTPVCEJ-HURFNXGFSA-N
MW335.45 g/mol
LogP5.19
Rot. Bonds4

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

(4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 50812197) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID50812197
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESC=CCOc1cccc(C2Nc3ccc(C)cc3[C@H]3OCCC[C@@H]23)c1
InChIInChI=1S/C22H25NO2/c1-3-11-24-17-7-4-6-16(14-17)21-18-8-5-12-25-22(18)19-13-15(2)9-10-20(19)23-21/h3-4,6-7,9-10,13-14,18,21-23H,1,5,8,11-12H2,2H3/t18-,21?,22-/m0/s1
InChIKeyGBHFCOKTTPVCEJ-HURFNXGFSA-N
XLogP5.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 50812197) is (4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is C=CCOc1cccc(C2Nc3ccc(C)cc3[C@H]3OCCC[C@@H]23)c1.
What is the InChIKey of (4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is GBHFCOKTTPVCEJ-HURFNXGFSA-N. The full InChI is InChI=1S/C22H25NO2/c1-3-11-24-17-7-4-6-16(14-17)21-18-8-5-12-25-22(18)19-13-15(2)9-10-20(19)23-21/h3-4,6-7,9-10,13-14,18,21-23H,1,5,8,11-12H2,2H3/t18-,21?,22-/m0/s1.
What are the key properties of (4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 335.45 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bS)-9-methyl-5-(3-prop-2-enoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 50812197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).