(4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C17H24N2O — CID 124896080

IUPAC(4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](CC(C)C)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C17H24N2O/c1-10(2)6-12-13(9-18)11(3)19-14-7-17(4,5)8-15(20)16(12)14/h10,12,19H,6-8H2,1-5H3/t12-/m1/s1
InChIKeyCMIFPBFXVHKROY-GFCCVEGCSA-N
MW272.39 g/mol
LogP3.69
Rot. Bonds2

About (4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

(4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 124896080) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID124896080
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](CC(C)C)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C17H24N2O/c1-10(2)6-12-13(9-18)11(3)19-14-7-17(4,5)8-15(20)16(12)14/h10,12,19H,6-8H2,1-5H3/t12-/m1/s1
InChIKeyCMIFPBFXVHKROY-GFCCVEGCSA-N
XLogP3.69
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

(4S)-2,4,7,7-tetramethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721570
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302
(4R)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721567
(4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 124896085
2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2863211
(4S)-2-ethylsulfanyl-4-(2-methylpropyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 877181
(4S)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 702731
4-(6-chloro-3-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 51058044
4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 5216664
(4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 985666
(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 737063

Frequently Asked Questions

What is the IUPAC name of (4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 124896080) is (4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=C(C#N)[C@@H](CC(C)C)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of (4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CMIFPBFXVHKROY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N2O/c1-10(2)6-12-13(9-18)11(3)19-14-7-17(4,5)8-15(20)16(12)14/h10,12,19H,6-8H2,1-5H3/t12-/m1/s1.
What are the key properties of (4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,7,7-trimethyl-4-(2-methylpropyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 124896080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).