2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C19H20N4O3 — CID 4304328

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2ccc3c(c2)OCO3)C2=C1CCCC2=O
InChIInChI=1S/C19H20N4O3/c1-22(2)23-13-4-3-5-14(24)18(13)17(12(9-20)19(23)21)11-6-7-15-16(8-11)26-10-25-15/h6-8,17H,3-5,10,21H2,1-2H3
InChIKeyJAFLQWHWQRSYEK-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.99
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4304328) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4304328
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCN(C)N1C(N)=C(C#N)C(c2ccc3c(c2)OCO3)C2=C1CCCC2=O
InChIInChI=1S/C19H20N4O3/c1-22(2)23-13-4-3-5-14(24)18(13)17(12(9-20)19(23)21)11-6-7-15-16(8-11)26-10-25-15/h6-8,17H,3-5,10,21H2,1-2H3
InChIKeyJAFLQWHWQRSYEK-UHFFFAOYSA-N
XLogP1.99
TPSA91.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4304328) is 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CN(C)N1C(N)=C(C#N)C(c2ccc3c(c2)OCO3)C2=C1CCCC2=O.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is JAFLQWHWQRSYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-22(2)23-13-4-3-5-14(24)18(13)17(12(9-20)19(23)21)11-6-7-15-16(8-11)26-10-25-15/h6-8,17H,3-5,10,21H2,1-2H3.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-1-(dimethylamino)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 352.39 g/mol, XLogP of 1.99, 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)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4304328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).