2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C21H24N4O3 — CID 4998010

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2ccc3c(c2)OCO3)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C21H24N4O3/c1-21(2)8-14-19(15(26)9-21)18(13(10-22)20(23)25(14)24(3)4)12-5-6-16-17(7-12)28-11-27-16/h5-7,18H,8-9,11,23H2,1-4H3
InChIKeyBQSYYKXXZAPHMU-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.63
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4998010) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4998010
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2ccc3c(c2)OCO3)C2=C1CC(C)(C)CC2=O
InChIInChI=1S/C21H24N4O3/c1-21(2)8-14-19(15(26)9-21)18(13(10-22)20(23)25(14)24(3)4)12-5-6-16-17(7-12)28-11-27-16/h5-7,18H,8-9,11,23H2,1-4H3
InChIKeyBQSYYKXXZAPHMU-UHFFFAOYSA-N
XLogP2.63
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4998010) is 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CN(C)N1C(N)=C(C#N)C(c2ccc3c(c2)OCO3)C2=C1CC(C)(C)CC2=O.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is BQSYYKXXZAPHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-21(2)8-14-19(15(26)9-21)18(13(10-22)20(23)25(14)24(3)4)12-5-6-16-17(7-12)28-11-27-16/h5-7,18H,8-9,11,23H2,1-4H3.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 380.45 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4998010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).