(4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C25H24N4O3 — CID 1287526

IUPAC(4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(C)c([C@@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C25H24N4O3/c1-14-7-8-15(2)18(11-14)23-19(13-26)25(27)28(20-5-4-6-22(30)24(20)23)21-12-17(29(31)32)10-9-16(21)3/h7-12,23H,4-6,27H2,1-3H3/t23-/m1/s1
InChIKeyBEWYTKPLIXCAOY-HSZRJFAPSA-N
MW428.49 g/mol
LogP4.82
Rot. Bonds3

About (4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1287526) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is (4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1287526
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name(4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(C)c([C@@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C25H24N4O3/c1-14-7-8-15(2)18(11-14)23-19(13-26)25(27)28(20-5-4-6-22(30)24(20)23)21-12-17(29(31)32)10-9-16(21)3/h7-12,23H,4-6,27H2,1-3H3/t23-/m1/s1
InChIKeyBEWYTKPLIXCAOY-HSZRJFAPSA-N
XLogP4.82
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[2,4-dimethyl-5-[(4-methylphenyl)sulfanylmethyl]phenyl]-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5010374
2-amino-1-(2-methyl-5-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304482
2-amino-4-(2,4-dimethylphenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4155891
(4S)-2-amino-4-(2,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1287337
2-amino-1-(2-methyl-4-nitrophenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5301255
(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1028326
2-amino-1-(2-chloro-4-nitrophenyl)-4-[2,4-dimethyl-5-[(4-methylphenoxy)methyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3536300
2-amino-1-(5-chloro-2-methylphenyl)-4-(5-nitrothiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5304364
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,5-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4692754
2-amino-1-(2-chloro-4-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile;ethanol
CID 126477450
(4S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2-ethylsulfanylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92848906

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1287526) is (4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(C)c([C@@H]2C(C#N)=C(N)N(c3cc([N+](=O)[O-])ccc3C)C3=C2C(=O)CCC3)c1.
What is the InChIKey of (4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is BEWYTKPLIXCAOY-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-14-7-8-15(2)18(11-14)23-19(13-26)25(27)28(20-5-4-6-22(30)24(20)23)21-12-17(29(31)32)10-9-16(21)3/h7-12,23H,4-6,27H2,1-3H3/t23-/m1/s1.
What are the key properties of (4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 428.49 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(2,5-dimethylphenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1287526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).