(4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C18H20N2O2 — CID 124896085

IUPAC(4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C18H20N2O2/c1-10-5-6-15(22-10)16-12(9-19)11(2)20-13-7-18(3,4)8-14(21)17(13)16/h5-6,16,20H,7-8H2,1-4H3/t16-/m1/s1
InChIKeyDXJDHCYDULLGTQ-MRXNPFEDSA-N
MW296.37 g/mol
LogP3.72
Rot. Bonds1

About (4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile

(4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 124896085) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is (4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID124896085
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name(4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C18H20N2O2/c1-10-5-6-15(22-10)16-12(9-19)11(2)20-13-7-18(3,4)8-14(21)17(13)16/h5-6,16,20H,7-8H2,1-4H3/t16-/m1/s1
InChIKeyDXJDHCYDULLGTQ-MRXNPFEDSA-N
XLogP3.72
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

(4S)-2,7,7-trimethyl-4-[5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]furan-2-yl]-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 124896101
2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302
(4S)-2,4,7,7-tetramethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721570
2-[[3-cyano-7,7-dimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]sulfanyl]-N-phenylacetamide
CID 3160925
(4R)-4-(4-ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721567
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)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 702731
N-(4-fluorophenyl)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 2949258
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

Frequently Asked Questions

What is the IUPAC name of (4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 124896085) is (4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=C(C#N)[C@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of (4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is DXJDHCYDULLGTQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-10-5-6-15(22-10)16-12(9-19)11(2)20-13-7-18(3,4)8-14(21)17(13)16/h5-6,16,20H,7-8H2,1-4H3/t16-/m1/s1.
What are the key properties of (4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,7,7-trimethyl-4-(5-methylfuran-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 124896085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).