(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

C24H18Cl2N6O — CID 92849077

IUPAC(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
SMILESN#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H18Cl2N6O/c25-15-6-7-16(18(26)10-15)21-17(11-27)23(28)32(24-29-12-30-31-24)19-8-14(9-20(33)22(19)21)13-4-2-1-3-5-13/h1-7,10,12,14,21H,8-9,28H2,(H,29,30,31)/t14-,21-/m0/s1
InChIKeyCNQLMURRNZKPKP-QKKBWIMNSA-N
MW477.36 g/mol
LogP4.81
Rot. Bonds3

About (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

(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 (PubChem CID 92849077) has the molecular formula C24H18Cl2N6O and a molecular weight of 477.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92849077
Molecular FormulaC24H18Cl2N6O
Molecular Weight477.36 g/mol
Exact Mass476.09
IUPAC Name(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
SMILESN#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H18Cl2N6O/c25-15-6-7-16(18(26)10-15)21-17(11-27)23(28)32(24-29-12-30-31-24)19-8-14(9-20(33)22(19)21)13-4-2-1-3-5-13/h1-7,10,12,14,21H,8-9,28H2,(H,29,30,31)/t14-,21-/m0/s1
InChIKeyCNQLMURRNZKPKP-QKKBWIMNSA-N
XLogP4.81
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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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-5-oxo-7-phenyl-4-pyridin-3-yl-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024712
2-amino-4-(2-chlorophenyl)-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4170774
2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4693295
(4S,7R)-2-amino-1-(2-chlorophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 6547984
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-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5322357
(4R,7S)-2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024491
(4R,7R)-2-amino-4-(3-chlorophenyl)-1-morpholin-4-yl-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1025172
2-amino-5-oxo-1-(1H-1,2,4-triazol-5-yl)-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4088101
(4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1360001
2-amino-1-(dimethylamino)-4-(2-fluorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4003809

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of (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?
The InChIKey is CNQLMURRNZKPKP-QKKBWIMNSA-N. The full InChI is InChI=1S/C24H18Cl2N6O/c25-15-6-7-16(18(26)10-15)21-17(11-27)23(28)32(24-29-12-30-31-24)19-8-14(9-20(33)22(19)21)13-4-2-1-3-5-13/h1-7,10,12,14,21H,8-9,28H2,(H,29,30,31)/t14-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.36 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92849077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).