(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

C23H19N7O — CID 1024712

IUPAC(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
SMILESN#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1
InChIInChI=1S/C23H19N7O/c24-11-17-20(15-7-4-8-26-12-15)21-18(30(22(17)25)23-27-13-28-29-23)9-16(10-19(21)31)14-5-2-1-3-6-14/h1-8,12-13,16,20H,9-10,25H2,(H,27,28,29)/t16-,20+/m1/s1
InChIKeyOSZYJBGNUXNQJY-UZLBHIALSA-N
MW409.45 g/mol
LogP2.90
Rot. Bonds3

About (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

(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 (PubChem CID 1024712) has the molecular formula C23H19N7O and a molecular weight of 409.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1024712
Molecular FormulaC23H19N7O
Molecular Weight409.45 g/mol
Exact Mass409.17
IUPAC Name(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
SMILESN#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1
InChIInChI=1S/C23H19N7O/c24-11-17-20(15-7-4-8-26-12-15)21-18(30(22(17)25)23-27-13-28-29-23)9-16(10-19(21)31)14-5-2-1-3-6-14/h1-8,12-13,16,20H,9-10,25H2,(H,27,28,29)/t16-,20+/m1/s1
InChIKeyOSZYJBGNUXNQJY-UZLBHIALSA-N
XLogP2.90
TPSA124.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 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,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
(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-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 701196
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-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)-2-amino-1-(4-fluorophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1249117
2-amino-1-(dimethylamino)-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3861305
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
2-amino-1-(5-bromo-2-pyridinyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 3787127
(4R,7S)-2-amino-4-(4-chlorophenyl)-1-(dimethylamino)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 1024491
2-amino-1-(4-chloro-3-nitrophenyl)-4-(2-chlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4693295

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1=C(N)N(c2ncn[nH]2)C2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1.
What is the InChIKey of (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?
The InChIKey is OSZYJBGNUXNQJY-UZLBHIALSA-N. The full InChI is InChI=1S/C23H19N7O/c24-11-17-20(15-7-4-8-26-12-15)21-18(30(22(17)25)23-27-13-28-29-23)9-16(10-19(21)31)14-5-2-1-3-6-14/h1-8,12-13,16,20H,9-10,25H2,(H,27,28,29)/t16-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 409.45 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1024712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).