3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid

C27H27N3O8 — CID 168644058

IUPAC3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(CCC(=O)O)c(OC)c(OC)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H27N3O8/c1-35-19-13-17(12-16(24(19)36-2)10-11-20(31)32)30-23(27(34)38-4)22(26(33)37-3)21(18(14-28)25(30)29)15-8-6-5-7-9-15/h5-9,12-13,21H,10-11,29H2,1-4H3,(H,31,32)
InChIKeyTVEBVXCBPJCSIG-UHFFFAOYSA-N
MW521.53 g/mol
LogP2.62
Rot. Bonds9

About 3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid

3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid (PubChem CID 168644058) has the molecular formula C27H27N3O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is 3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
PubChem CID168644058
Molecular FormulaC27H27N3O8
Molecular Weight521.53 g/mol
Exact Mass521.18
IUPAC Name3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(CCC(=O)O)c(OC)c(OC)c2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H27N3O8/c1-35-19-13-17(12-16(24(19)36-2)10-11-20(31)32)30-23(27(34)38-4)22(26(33)37-3)21(18(14-28)25(30)29)15-8-6-5-7-9-15/h5-9,12-13,21H,10-11,29H2,1-4H3,(H,31,32)
InChIKeyTVEBVXCBPJCSIG-UHFFFAOYSA-N
XLogP2.62
TPSA161.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

dimethyl 6-amino-5-cyano-1-(4-iodo-3-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642685
dimethyl 6-amino-5-cyano-1-(3-hydroxy-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645708
dimethyl 6-amino-5-cyano-1-(3-fluoro-4-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645690
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-5-cyano-1-(3,5-diiodophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643021
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 6-amino-5-cyano-1-(3,5-dibromo-4-hydroxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641590
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
dimethyl 6-amino-5-cyano-1-(4-hydroxy-3,5-diphenylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645089
dimethyl 6-amino-5-cyano-1-[3-(cyanomethyl)-5-fluorophenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645296
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-(2,4-difluoro-5-methoxyphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643444

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid?
The IUPAC name of 3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid (CID 168644058) is 3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid?
The canonical SMILES for 3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(CCC(=O)O)c(OC)c(OC)c2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of 3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid?
The InChIKey is TVEBVXCBPJCSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O8/c1-35-19-13-17(12-16(24(19)36-2)10-11-20(31)32)30-23(27(34)38-4)22(26(33)37-3)21(18(14-28)25(30)29)15-8-6-5-7-9-15/h5-9,12-13,21H,10-11,29H2,1-4H3,(H,31,32).
What are the key properties of 3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid?
3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid has a molecular weight of 521.53 g/mol, XLogP of 2.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2,3-dimethoxyphenyl]propanoic acid is sourced from PubChem (CID 168644058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).