methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate

C21H17N3O4 — CID 53382808

IUPACmethyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc3c(c2)OCO3)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C21H17N3O4/c1-26-21(25)16-11-24(14-7-8-17-18(9-14)28-12-27-17)20(23)15(10-22)19(16)13-5-3-2-4-6-13/h2-9,11,19H,12,23H2,1H3
InChIKeyWXKVNAQKUJFPQK-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.77
Rot. Bonds3

About methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate

methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate (PubChem CID 53382808) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate
PubChem CID53382808
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Namemethyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc3c(c2)OCO3)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C21H17N3O4/c1-26-21(25)16-11-24(14-7-8-17-18(9-14)28-12-27-17)20(23)15(10-22)19(16)13-5-3-2-4-6-13/h2-9,11,19H,12,23H2,1H3
InChIKeyWXKVNAQKUJFPQK-UHFFFAOYSA-N
XLogP2.77
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate (CID 53382808) is methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate is COC(=O)C1=CN(c2ccc3c(c2)OCO3)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate?
The InChIKey is WXKVNAQKUJFPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-26-21(25)16-11-24(14-7-8-17-18(9-14)28-12-27-17)20(23)15(10-22)19(16)13-5-3-2-4-6-13/h2-9,11,19H,12,23H2,1H3.
What are the key properties of methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate?
methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-phenyl-4H-pyridine-3-carboxylate is sourced from PubChem (CID 53382808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).