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

C27H21N3O4 — CID 53382816

IUPACmethyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(4-phenylphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc3c(c2)OCO3)C(N)=C(C#N)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H21N3O4/c1-32-27(31)22-15-30(20-11-12-23-24(13-20)34-16-33-23)26(29)21(14-28)25(22)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-13,15,25H,16,29H2,1H3
InChIKeyIFTNIOIUELWPQK-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.44
Rot. Bonds4

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

methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(4-phenylphenyl)-4H-pyridine-3-carboxylate (PubChem CID 53382816) has the molecular formula C27H21N3O4 and a molecular weight of 451.48 g/mol. Its IUPAC name is methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(4-phenylphenyl)-4H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(4-phenylphenyl)-4H-pyridine-3-carboxylate
PubChem CID53382816
Molecular FormulaC27H21N3O4
Molecular Weight451.48 g/mol
Exact Mass451.15
IUPAC Namemethyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(4-phenylphenyl)-4H-pyridine-3-carboxylate
SMILESCOC(=O)C1=CN(c2ccc3c(c2)OCO3)C(N)=C(C#N)C1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H21N3O4/c1-32-27(31)22-15-30(20-11-12-23-24(13-20)34-16-33-23)26(29)21(14-28)25(22)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-13,15,25H,16,29H2,1H3
InChIKeyIFTNIOIUELWPQK-UHFFFAOYSA-N
XLogP4.44
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.44
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-(4-phenylphenyl)-4H-pyridine-3-carboxylate?
The IUPAC name of methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(4-phenylphenyl)-4H-pyridine-3-carboxylate (CID 53382816) is methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(4-phenylphenyl)-4H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(4-phenylphenyl)-4H-pyridine-3-carboxylate?
The canonical SMILES for methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(4-phenylphenyl)-4H-pyridine-3-carboxylate is COC(=O)C1=CN(c2ccc3c(c2)OCO3)C(N)=C(C#N)C1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(4-phenylphenyl)-4H-pyridine-3-carboxylate?
The InChIKey is IFTNIOIUELWPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4/c1-32-27(31)22-15-30(20-11-12-23-24(13-20)34-16-33-23)26(29)21(14-28)25(22)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-13,15,25H,16,29H2,1H3.
What are the key properties of methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(4-phenylphenyl)-4H-pyridine-3-carboxylate?
methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(4-phenylphenyl)-4H-pyridine-3-carboxylate has a molecular weight of 451.48 g/mol, XLogP of 4.44, 4 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-(4-phenylphenyl)-4H-pyridine-3-carboxylate is sourced from PubChem (CID 53382816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).