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

C21H22N6O2 — CID 5322357

IUPAC2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C21H22N6O2/c1-21(2)8-15-18(16(28)9-21)17(12-5-4-6-13(7-12)29-3)14(10-22)19(23)27(15)20-24-11-25-26-20/h4-7,11,17H,8-9,23H2,1-3H3,(H,24,25,26)
InChIKeyHWBMTGNNIWTUOD-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.75
Rot. Bonds3

About 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

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 (PubChem CID 5322357) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID5322357
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C21H22N6O2/c1-21(2)8-15-18(16(28)9-21)17(12-5-4-6-13(7-12)29-3)14(10-22)19(23)27(15)20-24-11-25-26-20/h4-7,11,17H,8-9,23H2,1-3H3,(H,24,25,26)
InChIKeyHWBMTGNNIWTUOD-UHFFFAOYSA-N
XLogP2.75
TPSA120.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3324795
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1024810
(4R)-2-amino-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1024808
(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045923
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-1-(4-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3822340
2-amino-1-(dimethylamino)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3862252
N-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]benzamide
CID 23914110
2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3242241
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 23969896
2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
CID 23742618
2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 23885850

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(C2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of 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?
The InChIKey is HWBMTGNNIWTUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-21(2)8-15-18(16(28)9-21)17(12-5-4-6-13(7-12)29-3)14(10-22)19(23)27(15)20-24-11-25-26-20/h4-7,11,17H,8-9,23H2,1-3H3,(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 390.45 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 5322357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).