(4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C36H38N2O2 — CID 56659103

IUPAC(4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESc1ccc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1.c1ccc([C@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1
InChIInChI=1S/2C18H19NO/c2*1-2-7-13(8-3-1)17-15-10-6-12-20-18(15)14-9-4-5-11-16(14)19-17/h2*1-5,7-9,11,15,17-19H,6,10,12H2/t15-,17+,18+;15-,17-,18+/m11/s1
InChIKeyIGTXIBMSFHJMGH-GPCNNCHDSA-N
MW530.71 g/mol
LogP8.64
Rot. Bonds2

About (4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 56659103) has the molecular formula C36H38N2O2 and a molecular weight of 530.71 g/mol. Its IUPAC name is (4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID56659103
Molecular FormulaC36H38N2O2
Molecular Weight530.71 g/mol
Exact Mass530.29
IUPAC Name(4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESc1ccc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1.c1ccc([C@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1
InChIInChI=1S/2C18H19NO/c2*1-2-7-13(8-3-1)17-15-10-6-12-20-18(15)14-9-4-5-11-16(14)19-17/h2*1-5,7-9,11,15,17-19H,6,10,12H2/t15-,17+,18+;15-,17-,18+/m11/s1
InChIKeyIGTXIBMSFHJMGH-GPCNNCHDSA-N
XLogP8.64
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-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 (4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 56659103) is (4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is c1ccc([C@@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1.c1ccc([C@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1.
What is the InChIKey of (4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is IGTXIBMSFHJMGH-GPCNNCHDSA-N. The full InChI is InChI=1S/2C18H19NO/c2*1-2-7-13(8-3-1)17-15-10-6-12-20-18(15)14-9-4-5-11-16(14)19-17/h2*1-5,7-9,11,15,17-19H,6,10,12H2/t15-,17+,18+;15-,17-,18+/m11/s1.
What are the key properties of (4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 530.71 g/mol, XLogP of 8.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;(4aR,5S,10bR)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 56659103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).