2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile

C26H17N3O4 — CID 5296039

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)n(-c3ccccc3)c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H17N3O4/c27-13-18-22(15-10-11-20-21(12-15)32-14-31-20)23-24(33-25(18)28)17-8-4-5-9-19(17)29(26(23)30)16-6-2-1-3-7-16/h1-12,22H,14,28H2
InChIKeyNWZSATVCGLNUSI-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.94
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile (PubChem CID 5296039) has the molecular formula C26H17N3O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
PubChem CID5296039
Molecular FormulaC26H17N3O4
Molecular Weight435.44 g/mol
Exact Mass435.12
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
SMILESN#CC1=C(N)Oc2c(c(=O)n(-c3ccccc3)c3ccccc23)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C26H17N3O4/c27-13-18-22(15-10-11-20-21(12-15)32-14-31-20)23-24(33-25(18)28)17-8-4-5-9-19(17)29(26(23)30)16-6-2-1-3-7-16/h1-12,22H,14,28H2
InChIKeyNWZSATVCGLNUSI-UHFFFAOYSA-N
XLogP3.94
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile with MolForge

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Related Compounds

3-amino-1-(1,3-benzodioxol-5-yl)-1H-benzo[f]chromene-2-carbonitrile
CID 4632257
2-amino-5-oxo-6-phenyl-4-thiophen-2-yl-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4871562
(4R)-2-amino-4-(4-hydroxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 28611120
2-amino-4-(4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 14168965
(4R)-2-amino-4-(4-methoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 28611122
2-amino-6-methyl-4-(4-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920271
(4R)-2-amino-4-(7-methoxy-1,3-benzodioxol-5-yl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 40551732
(4S)-2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4H-pyrano[2,3-b]chromene-3-carbonitrile
CID 1258765
(4S,7S)-2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068093
(5R)-7-amino-5-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 41062553
2-amino-4-(4-ethoxyphenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 4920617
(11S)-13-amino-11-(1,3-benzodioxol-5-yl)-3,5-dimethyl-7-oxo-4,14-dioxatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,8,12-pentaene-12-carbonitrile
CID 7734320

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile (CID 5296039) is 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile is N#CC1=C(N)Oc2c(c(=O)n(-c3ccccc3)c3ccccc23)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
The InChIKey is NWZSATVCGLNUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N3O4/c27-13-18-22(15-10-11-20-21(12-15)32-14-31-20)23-24(33-25(18)28)17-8-4-5-9-19(17)29(26(23)30)16-6-2-1-3-7-16/h1-12,22H,14,28H2.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile has a molecular weight of 435.44 g/mol, XLogP of 3.94, 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)-5-oxo-6-phenyl-4H-pyrano[3,2-c]quinoline-3-carbonitrile is sourced from PubChem (CID 5296039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).