2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C28H20Cl2N4O3 — CID 4693295

IUPAC2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C(=O)CC(c3ccccc3)C2)C1c1ccccc1Cl
InChIInChI=1S/C28H20Cl2N4O3/c29-21-9-5-4-8-19(21)26-20(15-31)28(32)33(18-10-11-22(30)23(14-18)34(36)37)24-12-17(13-25(35)27(24)26)16-6-2-1-3-7-16/h1-11,14,17,26H,12-13,32H2
InChIKeyLWQAATACPLPDAG-UHFFFAOYSA-N
MW531.40 g/mol
LogP6.60
Rot. Bonds4

About 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4693295) has the molecular formula C28H20Cl2N4O3 and a molecular weight of 531.40 g/mol. Its IUPAC name is 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4693295
Molecular FormulaC28H20Cl2N4O3
Molecular Weight531.40 g/mol
Exact Mass530.09
IUPAC Name2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C(=O)CC(c3ccccc3)C2)C1c1ccccc1Cl
InChIInChI=1S/C28H20Cl2N4O3/c29-21-9-5-4-8-19(21)26-20(15-31)28(32)33(18-10-11-22(30)23(14-18)34(36)37)24-12-17(13-25(35)27(24)26)16-6-2-1-3-7-16/h1-11,14,17,26H,12-13,32H2
InChIKeyLWQAATACPLPDAG-UHFFFAOYSA-N
XLogP6.60
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.40
LogP ≤ 56.60
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-chlorophenyl)-5-oxo-7-phenyl-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4113979
(4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 6547984
(4R,7S)-2-amino-1-(2-chloro-5-nitrophenyl)-4-(2,4-dimethoxyphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1012577
2-amino-1-(4-chloro-3-nitrophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4228660
2-amino-1-(2-chlorophenyl)-4-(2,5-dimethylthiophen-3-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 6620721
2-amino-1-(4-chloro-3-nitrophenyl)-4-[2,5-dimethyl-3-[(2-methylphenyl)sulfanylmethyl]phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5081878
2-amino-4-(4-bromophenyl)-1-(2-methyl-5-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5050515
(4S,7S)-2-amino-4-(2,4-dichlorophenyl)-5-oxo-7-phenyl-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92849077
2-amino-4-[5-[(2-bromophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-chloro-3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4653859
(4R,7R)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1042300
2-amino-4-(4-chloro-3-nitrophenyl)-7,7-dimethyl-5-oxo-1-[4-(trifluoromethoxy)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 166450629
2-amino-1-(4-chloro-3-nitrophenyl)-4-[5-[(4-chlorophenoxy)methyl]-2,4-dimethylphenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 5139516

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4693295) is 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccc(Cl)c([N+](=O)[O-])c2)C2=C(C(=O)CC(c3ccccc3)C2)C1c1ccccc1Cl.
What is the InChIKey of 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is LWQAATACPLPDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl2N4O3/c29-21-9-5-4-8-19(21)26-20(15-31)28(32)33(18-10-11-22(30)23(14-18)34(36)37)24-12-17(13-25(35)27(24)26)16-6-2-1-3-7-16/h1-11,14,17,26H,12-13,32H2.
What are the key properties of 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 531.40 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4693295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).