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

C23H18N4O4 — CID 661796

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1Cc1ccccn1)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C23H18N4O4/c1-13-8-19-21(23(28)27(13)11-15-4-2-3-7-26-15)20(16(10-24)22(25)31-19)14-5-6-17-18(9-14)30-12-29-17/h2-9,20H,11-12,25H2,1H3
InChIKeyJXQKAIXZGNUFJJ-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.55
Rot. Bonds3

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

2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 661796) has the molecular formula C23H18N4O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID661796
Molecular FormulaC23H18N4O4
Molecular Weight414.42 g/mol
Exact Mass414.13
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1Cc1ccccn1)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C23H18N4O4/c1-13-8-19-21(23(28)27(13)11-15-4-2-3-7-26-15)20(16(10-24)22(25)31-19)14-5-6-17-18(9-14)30-12-29-17/h2-9,20H,11-12,25H2,1H3
InChIKeyJXQKAIXZGNUFJJ-UHFFFAOYSA-N
XLogP2.55
TPSA112.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 661796) is 2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1Cc1ccccn1)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is JXQKAIXZGNUFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4/c1-13-8-19-21(23(28)27(13)11-15-4-2-3-7-26-15)20(16(10-24)22(25)31-19)14-5-6-17-18(9-14)30-12-29-17/h2-9,20H,11-12,25H2,1H3.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 414.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 661796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).