3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile

C22H24N2O — CID 58956833

IUPAC3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile
SMILESCC(C)c1ccc2c(c1)C1OCCCC1C(c1cccc(C#N)c1)N2
InChIInChI=1S/C22H24N2O/c1-14(2)16-8-9-20-19(12-16)22-18(7-4-10-25-22)21(24-20)17-6-3-5-15(11-17)13-23/h3,5-6,8-9,11-12,14,18,21-22,24H,4,7,10H2,1-2H3
InChIKeyPYOBXSXWHBTXLJ-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.32
Rot. Bonds2

About 3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile

3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile (PubChem CID 58956833) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is 3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile.

Molecular Properties

Compound Name3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile
PubChem CID58956833
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile
SMILESCC(C)c1ccc2c(c1)C1OCCCC1C(c1cccc(C#N)c1)N2
InChIInChI=1S/C22H24N2O/c1-14(2)16-8-9-20-19(12-16)22-18(7-4-10-25-22)21(24-20)17-6-3-5-15(11-17)13-23/h3,5-6,8-9,11-12,14,18,21-22,24H,4,7,10H2,1-2H3
InChIKeyPYOBXSXWHBTXLJ-UHFFFAOYSA-N
XLogP5.32
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile?
The IUPAC name of 3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile (CID 58956833) is 3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile.
What is the SMILES notation for 3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile?
The canonical SMILES for 3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile is CC(C)c1ccc2c(c1)C1OCCCC1C(c1cccc(C#N)c1)N2.
What is the InChIKey of 3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile?
The InChIKey is PYOBXSXWHBTXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O/c1-14(2)16-8-9-20-19(12-16)22-18(7-4-10-25-22)21(24-20)17-6-3-5-15(11-17)13-23/h3,5-6,8-9,11-12,14,18,21-22,24H,4,7,10H2,1-2H3.
What are the key properties of 3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile?
3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile has a molecular weight of 332.45 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile is sourced from PubChem (CID 58956833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).