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

C22H17N3O5 — CID 3718869

IUPAC2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1Cc1ccc3c(c1)OCO3)C(c1ccco1)C(C#N)=C(N)O2
InChIInChI=1S/C22H17N3O5/c1-12-7-18-20(19(16-3-2-6-27-16)14(9-23)21(24)30-18)22(26)25(12)10-13-4-5-15-17(8-13)29-11-28-15/h2-8,19H,10-11,24H2,1H3
InChIKeyGFHMRZHUBJWTJR-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.74
Rot. Bonds3

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

2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 3718869) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID3718869
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1Cc1ccc3c(c1)OCO3)C(c1ccco1)C(C#N)=C(N)O2
InChIInChI=1S/C22H17N3O5/c1-12-7-18-20(19(16-3-2-6-27-16)14(9-23)21(24)30-18)22(26)25(12)10-13-4-5-15-17(8-13)29-11-28-15/h2-8,19H,10-11,24H2,1H3
InChIKeyGFHMRZHUBJWTJR-UHFFFAOYSA-N
XLogP2.74
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 3718869) is 2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1Cc1ccc3c(c1)OCO3)C(c1ccco1)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is GFHMRZHUBJWTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-12-7-18-20(19(16-3-2-6-27-16)14(9-23)21(24)30-18)22(26)25(12)10-13-4-5-15-17(8-13)29-11-28-15/h2-8,19H,10-11,24H2,1H3.
What are the key properties of 2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 403.39 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 3718869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).