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

C23H20N4O3 — CID 1028326

IUPAC(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cccc([C@@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C23H20N4O3/c1-14-5-2-6-15(11-14)21-18(13-24)23(25)26(19-9-4-10-20(28)22(19)21)16-7-3-8-17(12-16)27(29)30/h2-3,5-8,11-12,21H,4,9-10,25H2,1H3/t21-/m1/s1
InChIKeyQIHMWBAKSYEYKN-OAQYLSRUSA-N
MW400.44 g/mol
LogP4.21
Rot. Bonds3

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

(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1028326) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1028326
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cccc([C@@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CCC3)c1
InChIInChI=1S/C23H20N4O3/c1-14-5-2-6-15(11-14)21-18(13-24)23(25)26(19-9-4-10-20(28)22(19)21)16-7-3-8-17(12-16)27(29)30/h2-3,5-8,11-12,21H,4,9-10,25H2,1H3/t21-/m1/s1
InChIKeyQIHMWBAKSYEYKN-OAQYLSRUSA-N
XLogP4.21
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.21
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-1-(3-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4599331
(4S)-2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7021204
2-amino-4-(4-methoxyphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3692379
(4R)-2-amino-1-(3-nitrophenyl)-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041395
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1238202
2-amino-1-(4-chloro-2-nitrophenyl)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3644733
2-amino-1,4-bis(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3940742
(4R)-2-amino-4-(4-nitrophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844352
(4S)-2-amino-4-(2,5-dimethylphenyl)-1-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1287337
2-amino-1-(4-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3433697
2-amino-1-(dimethylamino)-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4263180
2-amino-7,7-dimethyl-1-(3-nitrophenyl)-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3796502

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1028326) is (4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cccc([C@@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CCC3)c1.
What is the InChIKey of (4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is QIHMWBAKSYEYKN-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-14-5-2-6-15(11-14)21-18(13-24)23(25)26(19-9-4-10-20(28)22(19)21)16-7-3-8-17(12-16)27(29)30/h2-3,5-8,11-12,21H,4,9-10,25H2,1H3/t21-/m1/s1.
What are the key properties of (4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 400.44 g/mol, XLogP of 4.21, 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-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1028326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).