2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C19H17N3O4 — CID 4891709

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCCn1c(C)cc2c(c1=O)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C19H17N3O4/c1-3-22-10(2)6-15-17(19(22)23)16(12(8-20)18(21)26-15)11-4-5-13-14(7-11)25-9-24-13/h4-7,16H,3,9,21H2,1-2H3
InChIKeyLWTXEHPKYRGLFQ-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.12
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 4891709) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID4891709
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCCn1c(C)cc2c(c1=O)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C19H17N3O4/c1-3-22-10(2)6-15-17(19(22)23)16(12(8-20)18(21)26-15)11-4-5-13-14(7-11)25-9-24-13/h4-7,16H,3,9,21H2,1-2H3
InChIKeyLWTXEHPKYRGLFQ-UHFFFAOYSA-N
XLogP2.12
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.12
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)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 4891709) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is CCn1c(C)cc2c(c1=O)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is LWTXEHPKYRGLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-3-22-10(2)6-15-17(19(22)23)16(12(8-20)18(21)26-15)11-4-5-13-14(7-11)25-9-24-13/h4-7,16H,3,9,21H2,1-2H3.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 351.36 g/mol, XLogP of 2.12, 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)-6-ethyl-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 4891709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).