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

C22H18N4O3 — CID 1238202

IUPAC(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O3/c23-13-17-20(14-9-11-16(12-10-14)26(28)29)21-18(7-4-8-19(21)27)25(22(17)24)15-5-2-1-3-6-15/h1-3,5-6,9-12,20H,4,7-8,24H2/t20-/m0/s1
InChIKeyXSLIRGQBARCKKA-FQEVSTJZSA-N
MW386.41 g/mol
LogP3.90
Rot. Bonds3

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

(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 1238202) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID1238202
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Name(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H18N4O3/c23-13-17-20(14-9-11-16(12-10-14)26(28)29)21-18(7-4-8-19(21)27)25(22(17)24)15-5-2-1-3-6-15/h1-3,5-6,9-12,20H,4,7-8,24H2/t20-/m0/s1
InChIKeyXSLIRGQBARCKKA-FQEVSTJZSA-N
XLogP3.90
TPSA113.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.90
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-1,4-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
2-amino-1-(4-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3433697
(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-4-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 40732394
2-amino-1-anilino-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3832687
(4S)-2-amino-4-[4-methoxy-3-[(4-nitrophenoxy)methyl]phenyl]-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1007953
(4R)-2-amino-4-(3-methylphenyl)-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1028326
4-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)benzenesulfonamide
CID 4691345
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-fluorophenyl)-1-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 7123120

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 1238202) is (4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is XSLIRGQBARCKKA-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H18N4O3/c23-13-17-20(14-9-11-16(12-10-14)26(28)29)21-18(7-4-8-19(21)27)25(22(17)24)15-5-2-1-3-6-15/h1-3,5-6,9-12,20H,4,7-8,24H2/t20-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 386.41 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4-nitrophenyl)-5-oxo-1-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 1238202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).