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

C18H18BrN3O — CID 5216664

IUPAC4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2cccc(Br)n2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C18H18BrN3O/c1-10-11(9-20)16(12-5-4-6-15(19)22-12)17-13(21-10)7-18(2,3)8-14(17)23/h4-6,16,21H,7-8H2,1-3H3
InChIKeyUDHARPKFPPJRAT-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.97
Rot. Bonds1

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

4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 5216664) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID5216664
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2cccc(Br)n2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C18H18BrN3O/c1-10-11(9-20)16(12-5-4-6-15(19)22-12)17-13(21-10)7-18(2,3)8-14(17)23/h4-6,16,21H,7-8H2,1-3H3
InChIKeyUDHARPKFPPJRAT-UHFFFAOYSA-N
XLogP3.97
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Related Compounds

2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2818302
2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
(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
(4S)-4-(3-bromo-1-benzothiophen-2-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 92842876
(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
4-[4-(dimethylamino)phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 2863211
(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 737063
(4S)-2,4,7,7-tetramethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 721570
(4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 985666
(4S)-4-[3-[(4-fluorophenyl)methoxy]phenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 92842852

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 5216664) is 4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=C(C#N)C(c2cccc(Br)n2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is UDHARPKFPPJRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O/c1-10-11(9-20)16(12-5-4-6-15(19)22-12)17-13(21-10)7-18(2,3)8-14(17)23/h4-6,16,21H,7-8H2,1-3H3.
What are the key properties of 4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 372.27 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-2-pyridinyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 5216664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).