ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

C35H29N7O3 — CID 15005373

IUPACethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccc(C#N)cc1
InChIInChI=1S/C35H29N7O3/c1-4-45-35(44)32-31(24-10-8-23(19-36)9-11-24)30(34(43)41-29-7-5-6-17-38-29)21(2)39-33(32)25-12-14-26(15-13-25)42-22(3)40-27-20-37-18-16-28(27)42/h5-18,20,31,39H,4H2,1-3H3,(H,38,41,43)
InChIKeyJYAXEWCEBLGRDI-UHFFFAOYSA-N
MW595.66 g/mol
LogP5.57
Rot. Bonds7

About ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 15005373) has the molecular formula C35H29N7O3 and a molecular weight of 595.66 g/mol. Its IUPAC name is ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID15005373
Molecular FormulaC35H29N7O3
Molecular Weight595.66 g/mol
Exact Mass595.23
IUPAC Nameethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccc(C#N)cc1
InChIInChI=1S/C35H29N7O3/c1-4-45-35(44)32-31(24-10-8-23(19-36)9-11-24)30(34(43)41-29-7-5-6-17-38-29)21(2)39-33(32)25-12-14-26(15-13-25)42-22(3)40-27-20-37-18-16-28(27)42/h5-18,20,31,39H,4H2,1-3H3,(H,38,41,43)
InChIKeyJYAXEWCEBLGRDI-UHFFFAOYSA-N
XLogP5.57
TPSA134.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate (CID 15005373) is ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)Nc2ccccn2)C1c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is JYAXEWCEBLGRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N7O3/c1-4-45-35(44)32-31(24-10-8-23(19-36)9-11-24)30(34(43)41-29-7-5-6-17-38-29)21(2)39-33(32)25-12-14-26(15-13-25)42-22(3)40-27-20-37-18-16-28(27)42/h5-18,20,31,39H,4H2,1-3H3,(H,38,41,43).
What are the key properties of ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate?
ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 595.66 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-cyanophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15005373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).