2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

C19H16N4O3 — CID 56867360

IUPAC2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
SMILESCOc1cc2c(cc1-c1cc(-c3ccc[nH]3)nc(N)c1C#N)OCCO2
InChIInChI=1S/C19H16N4O3/c1-24-16-9-18-17(25-5-6-26-18)8-12(16)11-7-15(14-3-2-4-22-14)23-19(21)13(11)10-20/h2-4,7-9,22H,5-6H2,1H3,(H2,21,23)
InChIKeyAOQQJDPITJFKNR-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.98
Rot. Bonds3

About 2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile (PubChem CID 56867360) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
PubChem CID56867360
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
SMILESCOc1cc2c(cc1-c1cc(-c3ccc[nH]3)nc(N)c1C#N)OCCO2
InChIInChI=1S/C19H16N4O3/c1-24-16-9-18-17(25-5-6-26-18)8-12(16)11-7-15(14-3-2-4-22-14)23-19(21)13(11)10-20/h2-4,7-9,22H,5-6H2,1H3,(H2,21,23)
InChIKeyAOQQJDPITJFKNR-UHFFFAOYSA-N
XLogP2.98
TPSA106.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile (CID 56867360) is 2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile is COc1cc2c(cc1-c1cc(-c3ccc[nH]3)nc(N)c1C#N)OCCO2.
What is the InChIKey of 2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile?
The InChIKey is AOQQJDPITJFKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O3/c1-24-16-9-18-17(25-5-6-26-18)8-12(16)11-7-15(14-3-2-4-22-14)23-19(21)13(11)10-20/h2-4,7-9,22H,5-6H2,1H3,(H2,21,23).
What are the key properties of 2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile?
2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile has a molecular weight of 348.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 56867360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).