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

C19H18N2O — CID 26367385

IUPAC(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C19H18N2O/c20-12-13-8-9-17-16(11-13)19-15(7-4-10-22-19)18(21-17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15,18-19,21H,4,7,10H2/t15-,18-,19-/m0/s1
InChIKeyQTHUJUTZPFTCCI-SNRMKQJTSA-N
MW290.37 g/mol
LogP4.19
Rot. Bonds1

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

(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile (PubChem CID 26367385) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile
PubChem CID26367385
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile
SMILESN#Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C19H18N2O/c20-12-13-8-9-17-16(11-13)19-15(7-4-10-22-19)18(21-17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15,18-19,21H,4,7,10H2/t15-,18-,19-/m0/s1
InChIKeyQTHUJUTZPFTCCI-SNRMKQJTSA-N
XLogP4.19
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile?
The IUPAC name of (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile (CID 26367385) is (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile.
What is the SMILES notation for (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile?
The canonical SMILES for (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile is N#Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile?
The InChIKey is QTHUJUTZPFTCCI-SNRMKQJTSA-N. The full InChI is InChI=1S/C19H18N2O/c20-12-13-8-9-17-16(11-13)19-15(7-4-10-22-19)18(21-17)14-5-2-1-3-6-14/h1-3,5-6,8-9,11,15,18-19,21H,4,7,10H2/t15-,18-,19-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile?
(4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile has a molecular weight of 290.37 g/mol, XLogP of 4.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-carbonitrile is sourced from PubChem (CID 26367385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).