(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

C22H24N6O3 — CID 1024808

IUPAC(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
SMILESCOc1ccc(OC)c([C@H]2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C22H24N6O3/c1-22(2)8-15-19(16(29)9-22)18(13-7-12(30-3)5-6-17(13)31-4)14(10-23)20(24)28(15)21-25-11-26-27-21/h5-7,11,18H,8-9,24H2,1-4H3,(H,25,26,27)/t18-/m0/s1
InChIKeyMKSUMMGQDQUKNL-SFHVURJKSA-N
MW420.47 g/mol
LogP2.76
Rot. Bonds4

About (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

(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 (PubChem CID 1024808) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID1024808
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name(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
SMILESCOc1ccc(OC)c([C@H]2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CC(C)(C)C3)c1
InChIInChI=1S/C22H24N6O3/c1-22(2)8-15-19(16(29)9-22)18(13-7-12(30-3)5-6-17(13)31-4)14(10-23)20(24)28(15)21-25-11-26-27-21/h5-7,11,18H,8-9,24H2,1-4H3,(H,25,26,27)/t18-/m0/s1
InChIKeyMKSUMMGQDQUKNL-SFHVURJKSA-N
XLogP2.76
TPSA130.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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
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
methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23771637
2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23997736
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-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1253532
2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 23742701
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356
(4S)-2-amino-4-(2-chlorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 2222121
(4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 126137674
(4S)-2-amino-1-(2,6-difluorophenyl)-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1045923

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(OC)c([C@H]2C(C#N)=C(N)N(c3ncn[nH]3)C3=C2C(=O)CC(C)(C)C3)c1.
What is the InChIKey of (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?
The InChIKey is MKSUMMGQDQUKNL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-22(2)8-15-19(16(29)9-22)18(13-7-12(30-3)5-6-17(13)31-4)14(10-23)20(24)28(15)21-25-11-26-27-21/h5-7,11,18H,8-9,24H2,1-4H3,(H,25,26,27)/t18-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 420.47 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 1024808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).