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

C23H21BrN4O — CID 92844219

IUPAC(4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(NN2C(N)=C(C#N)[C@H](c3ccc(Br)cc3)C3=C2CCCC3=O)cc1
InChIInChI=1S/C23H21BrN4O/c1-14-5-11-17(12-6-14)27-28-19-3-2-4-20(29)22(19)21(18(13-25)23(28)26)15-7-9-16(24)10-8-15/h5-12,21,27H,2-4,26H2,1H3/t21-/m0/s1
InChIKeyCJKDDKJZVKHVEV-NRFANRHFSA-N
MW449.35 g/mol
LogP4.88
Rot. Bonds3

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

(4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 92844219) has the molecular formula C23H21BrN4O and a molecular weight of 449.35 g/mol. Its IUPAC name is (4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID92844219
Molecular FormulaC23H21BrN4O
Molecular Weight449.35 g/mol
Exact Mass448.09
IUPAC Name(4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1ccc(NN2C(N)=C(C#N)[C@H](c3ccc(Br)cc3)C3=C2CCCC3=O)cc1
InChIInChI=1S/C23H21BrN4O/c1-14-5-11-17(12-6-14)27-28-19-3-2-4-20(29)22(19)21(18(13-25)23(28)26)15-7-9-16(24)10-8-15/h5-12,21,27H,2-4,26H2,1H3/t21-/m0/s1
InChIKeyCJKDDKJZVKHVEV-NRFANRHFSA-N
XLogP4.88
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-1-anilino-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3832687
N-[2-amino-3-cyano-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-4-methylbenzamide
CID 23969987
2-amino-1-(4-bromophenyl)-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2845059
2-amino-1-(4-bromophenyl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3955246
(4S)-2-amino-4-[4-[(4-bromophenyl)methoxy]phenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126141587
(4R)-2-amino-4-(3-bromophenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 126154278
methyl 4-(1-acetamido-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl)benzoate
CID 23942086
2-amino-1-(4-bromophenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4135432
(4S)-2-amino-1-(4-bromophenyl)-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1041208
2-amino-1-(5-bromo-2-pyridinyl)-4-(4-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3583533
2-amino-1-(4-bromophenyl)-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4086458
2-amino-4-(4-bromophenyl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3471226

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 92844219) is (4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1ccc(NN2C(N)=C(C#N)[C@H](c3ccc(Br)cc3)C3=C2CCCC3=O)cc1.
What is the InChIKey of (4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is CJKDDKJZVKHVEV-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21BrN4O/c1-14-5-11-17(12-6-14)27-28-19-3-2-4-20(29)22(19)21(18(13-25)23(28)26)15-7-9-16(24)10-8-15/h5-12,21,27H,2-4,26H2,1H3/t21-/m0/s1.
What are the key properties of (4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
(4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 449.35 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(4-bromophenyl)-1-(4-methylanilino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 92844219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).