2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C18H19N3O — CID 2766175

IUPAC2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C18H19N3O/c1-11-13(9-19)16(12-5-4-6-20-10-12)17-14(21-11)7-18(2,3)8-15(17)22/h4-6,10,16,21H,7-8H2,1-3H3
InChIKeyILPDBKNHQWMHEL-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.21
Rot. Bonds1

About 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile

2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2766175) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2766175
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C18H19N3O/c1-11-13(9-19)16(12-5-4-6-20-10-12)17-14(21-11)7-18(2,3)8-15(17)22/h4-6,10,16,21H,7-8H2,1-3H3
InChIKeyILPDBKNHQWMHEL-UHFFFAOYSA-N
XLogP3.21
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 2766175) is 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=C(C#N)C(c2cccnc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is ILPDBKNHQWMHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-11-13(9-19)16(12-5-4-6-20-10-12)17-14(21-11)7-18(2,3)8-15(17)22/h4-6,10,16,21H,7-8H2,1-3H3.
What are the key properties of 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 293.37 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-5-oxo-4-pyridin-3-yl-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2766175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).