5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

C29H26N4O5 — CID 70346955

IUPAC5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)O)C1C=Cc1ccoc1
InChIInChI=1S/C29H26N4O5/c1-4-38-29(36)26-22(10-5-19-12-14-37-16-19)25(28(34)35)17(2)31-27(26)20-6-8-21(9-7-20)33-18(3)32-23-15-30-13-11-24(23)33/h5-16,22,31H,4H2,1-3H3,(H,34,35)
InChIKeyVFRPRTNWWOPCCR-UHFFFAOYSA-N
MW510.55 g/mol
LogP4.89
Rot. Bonds7

About 5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70346955) has the molecular formula C29H26N4O5 and a molecular weight of 510.55 g/mol. Its IUPAC name is 5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70346955
Molecular FormulaC29H26N4O5
Molecular Weight510.55 g/mol
Exact Mass510.19
IUPAC Name5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)O)C1C=Cc1ccoc1
InChIInChI=1S/C29H26N4O5/c1-4-38-29(36)26-22(10-5-19-12-14-37-16-19)25(28(34)35)17(2)31-27(26)20-6-8-21(9-7-20)33-18(3)32-23-15-30-13-11-24(23)33/h5-16,22,31H,4H2,1-3H3,(H,34,35)
InChIKeyVFRPRTNWWOPCCR-UHFFFAOYSA-N
XLogP4.89
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 70346955) is 5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is CCOC(=O)C1=C(c2ccc(-n3c(C)nc4cnccc43)cc2)NC(C)=C(C(=O)O)C1C=Cc1ccoc1.
What is the InChIKey of 5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is VFRPRTNWWOPCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O5/c1-4-38-29(36)26-22(10-5-19-12-14-37-16-19)25(28(34)35)17(2)31-27(26)20-6-8-21(9-7-20)33-18(3)32-23-15-30-13-11-24(23)33/h5-16,22,31H,4H2,1-3H3,(H,34,35).
What are the key properties of 5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 510.55 g/mol, XLogP of 4.89, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-4-[2-(furan-3-yl)ethenyl]-2-methyl-6-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70346955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).