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

C23H21BrN4O — CID 3583533

IUPAC2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)N(c3ccc(Br)cn3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C23H21BrN4O/c1-2-14-6-8-15(9-7-14)21-17(12-25)23(26)28(20-11-10-16(24)13-27-20)18-4-3-5-19(29)22(18)21/h6-11,13,21H,2-5,26H2,1H3
InChIKeyFPSWYVJPIUCWIJ-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.71
Rot. Bonds3

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

2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3583533) has the molecular formula C23H21BrN4O and a molecular weight of 449.35 g/mol. Its IUPAC name is 2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3583533
Molecular FormulaC23H21BrN4O
Molecular Weight449.35 g/mol
Exact Mass448.09
IUPAC Name2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCCc1ccc(C2C(C#N)=C(N)N(c3ccc(Br)cn3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C23H21BrN4O/c1-2-14-6-8-15(9-7-14)21-17(12-25)23(26)28(20-11-10-16(24)13-27-20)18-4-3-5-19(29)22(18)21/h6-11,13,21H,2-5,26H2,1H3
InChIKeyFPSWYVJPIUCWIJ-UHFFFAOYSA-N
XLogP4.71
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3787127
(4R)-2-amino-4-(1,3-benzodioxol-5-yl)-1-(5-bromo-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1248925
(4S)-2-amino-1-(dimethylamino)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 696795
ethyl 2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinoline-3-carboxylate
CID 3856050
(4S)-2-amino-4-[4-[(4-bromophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126141587
2-amino-1-(4-bromophenyl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3955246
2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059
2-amino-4-[3-[(4-bromophenoxy)methyl]-2,5-dimethylphenyl]-1-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4644622
2-amino-4-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4006061
2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 23913887
(4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041208
(4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844219

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3583533) is 2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CCc1ccc(C2C(C#N)=C(N)N(c3ccc(Br)cn3)C3=C2C(=O)CCC3)cc1.
What is the InChIKey of 2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is FPSWYVJPIUCWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O/c1-2-14-6-8-15(9-7-14)21-17(12-25)23(26)28(20-11-10-16(24)13-27-20)18-4-3-5-19(29)22(18)21/h6-11,13,21H,2-5,26H2,1H3.
What are the key properties of 2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 449.35 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3583533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).