4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile

C19H18N2O — CID 7305158

IUPAC4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C19H18N2O/c20-12-13-7-9-14(10-8-13)18-16-5-3-11-22-19(16)15-4-1-2-6-17(15)21-18/h1-2,4,6-10,16,18-19,21H,3,5,11H2/t16-,18-,19+/m0/s1
InChIKeyQHVDONLMIINFHQ-YTQUADARSA-N
MW290.37 g/mol
LogP4.19
Rot. Bonds1

About 4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile

4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile (PubChem CID 7305158) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile
PubChem CID7305158
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile
SMILESN#Cc1ccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)cc1
InChIInChI=1S/C19H18N2O/c20-12-13-7-9-14(10-8-13)18-16-5-3-11-22-19(16)15-4-1-2-6-17(15)21-18/h1-2,4,6-10,16,18-19,21H,3,5,11H2/t16-,18-,19+/m0/s1
InChIKeyQHVDONLMIINFHQ-YTQUADARSA-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 4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile?
The IUPAC name of 4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile (CID 7305158) is 4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile.
What is the SMILES notation for 4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile?
The canonical SMILES for 4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile is N#Cc1ccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)cc1.
What is the InChIKey of 4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile?
The InChIKey is QHVDONLMIINFHQ-YTQUADARSA-N. The full InChI is InChI=1S/C19H18N2O/c20-12-13-7-9-14(10-8-13)18-16-5-3-11-22-19(16)15-4-1-2-6-17(15)21-18/h1-2,4,6-10,16,18-19,21H,3,5,11H2/t16-,18-,19+/m0/s1.
What are the key properties of 4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile?
4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile 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 4-[(4aS,5R,10bS)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]benzonitrile is sourced from PubChem (CID 7305158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).