2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C22H21N4O+ — CID 3508605

IUPAC2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3ccc[nH+]c3)C3=C2CCCC3=O)cc1
InChIInChI=1S/C22H20N4O/c1-14-7-9-16(10-8-14)26-18-5-2-6-19(27)21(18)20(17(12-23)22(26)24)15-4-3-11-25-13-15/h3-4,7-11,13,20H,2,5-6,24H2,1H3/p+1
InChIKeyWNKGBHXZXXNZNN-UHFFFAOYSA-O
MW357.44 g/mol
LogP3.11
Rot. Bonds2

About 2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 3508605) has the molecular formula C22H21N4O+ and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID3508605
Molecular FormulaC22H21N4O+
Molecular Weight357.44 g/mol
Exact Mass357.17
IUPAC Name2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(N2C(N)=C(C#N)C(c3ccc[nH+]c3)C3=C2CCCC3=O)cc1
InChIInChI=1S/C22H20N4O/c1-14-7-9-16(10-8-14)26-18-5-2-6-19(27)21(18)20(17(12-23)22(26)24)15-4-3-11-25-13-15/h3-4,7-11,13,20H,2,5-6,24H2,1H3/p+1
InChIKeyWNKGBHXZXXNZNN-UHFFFAOYSA-O
XLogP3.11
TPSA84.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide
CID 4691345
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
(4S)-2-amino-4-(2,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1287337
(4R)-2-amino-1-(4-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249117
(4S)-2-amino-1-(4-fluorophenyl)-4-(3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1225645
(4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041208
(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1028326
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-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23903725
2-amino-1-(4-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3433697
2-amino-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-1-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3542615

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 3508605) is 2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(N2C(N)=C(C#N)C(c3ccc[nH+]c3)C3=C2CCCC3=O)cc1.
What is the InChIKey of 2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is WNKGBHXZXXNZNN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20N4O/c1-14-7-9-16(10-8-14)26-18-5-2-6-19(27)21(18)20(17(12-23)22(26)24)15-4-3-11-25-13-15/h3-4,7-11,13,20H,2,5-6,24H2,1H3/p+1.
What are the key properties of 2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 357.44 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-methylphenyl)-5-oxo-4-pyridin-1-ium-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 3508605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).