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

C22H21N3O5 — CID 661873

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1CC1CCCO1)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C22H21N3O5/c1-12-7-18-20(22(26)25(12)10-14-3-2-6-27-14)19(15(9-23)21(24)30-18)13-4-5-16-17(8-13)29-11-28-16/h4-5,7-8,14,19H,2-3,6,10-11,24H2,1H3
InChIKeyPIWJHLLCZACTNG-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.28
Rot. Bonds3

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

2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 661873) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-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-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID661873
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1CC1CCCO1)C(c1ccc3c(c1)OCO3)C(C#N)=C(N)O2
InChIInChI=1S/C22H21N3O5/c1-12-7-18-20(22(26)25(12)10-14-3-2-6-27-14)19(15(9-23)21(24)30-18)13-4-5-16-17(8-13)29-11-28-16/h4-5,7-8,14,19H,2-3,6,10-11,24H2,1H3
InChIKeyPIWJHLLCZACTNG-UHFFFAOYSA-N
XLogP2.28
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.28
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-(oxolan-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-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 661873) is 2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-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-(oxolan-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-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1CC1CCCO1)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-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is PIWJHLLCZACTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-12-7-18-20(22(26)25(12)10-14-3-2-6-27-14)19(15(9-23)21(24)30-18)13-4-5-16-17(8-13)29-11-28-16/h4-5,7-8,14,19H,2-3,6,10-11,24H2,1H3.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-7-methyl-5-oxo-6-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 407.43 g/mol, XLogP of 2.28, 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-(oxolan-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 661873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).