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

C27H26N4O7 — CID 168645872

IUPAC3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)O)c2N2CCOCC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H26N4O7/c1-36-26(34)21-20(16-7-4-3-5-8-16)18(15-28)24(29)31(23(21)27(35)37-2)19-10-6-9-17(25(32)33)22(19)30-11-13-38-14-12-30/h3-10,20H,11-14,29H2,1-2H3,(H,32,33)
InChIKeyMCQHUZDHVXUUKZ-UHFFFAOYSA-N
MW518.53 g/mol
LogP2.12
Rot. Bonds6

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

3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid (PubChem CID 168645872) has the molecular formula C27H26N4O7 and a molecular weight of 518.53 g/mol. Its IUPAC name is 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid.

Molecular Properties

Compound Name3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid
PubChem CID168645872
Molecular FormulaC27H26N4O7
Molecular Weight518.53 g/mol
Exact Mass518.18
IUPAC Name3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)O)c2N2CCOCC2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C27H26N4O7/c1-36-26(34)21-20(16-7-4-3-5-8-16)18(15-28)24(29)31(23(21)27(35)37-2)19-10-6-9-17(25(32)33)22(19)30-11-13-38-14-12-30/h3-10,20H,11-14,29H2,1-2H3,(H,32,33)
InChIKeyMCQHUZDHVXUUKZ-UHFFFAOYSA-N
XLogP2.12
TPSA155.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168645499
dimethyl 6-amino-5-cyano-4-phenyl-1-(2-piperazin-1-ylphenyl)-4H-pyridine-2,3-dicarboxylate
CID 168641819
dimethyl 6-amino-1-[3-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642914
dimethyl 6-amino-5-cyano-1-(2-ethylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643443
dimethyl 6-amino-5-cyano-1-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644533
dimethyl 6-amino-5-cyano-1-[2-(2-oxopyrrolidin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643266
dimethyl 6-amino-5-cyano-1-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641225
dimethyl 6-amino-5-cyano-1-[2-(cyclopropylamino)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644521
4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-1H-indole-2-carboxylic acid
CID 168641836
dimethyl 6-amino-5-cyano-1-[2-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168643959
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
CID 168645480
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dibromobenzoic acid
CID 168645504

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid?
The IUPAC name of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid (CID 168645872) is 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid.
What is the SMILES notation for 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid?
The canonical SMILES for 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid is COC(=O)C1=C(C(=O)OC)N(c2cccc(C(=O)O)c2N2CCOCC2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid?
The InChIKey is MCQHUZDHVXUUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O7/c1-36-26(34)21-20(16-7-4-3-5-8-16)18(15-28)24(29)31(23(21)27(35)37-2)19-10-6-9-17(25(32)33)22(19)30-11-13-38-14-12-30/h3-10,20H,11-14,29H2,1-2H3,(H,32,33).
What are the key properties of 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid?
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid has a molecular weight of 518.53 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-2-morpholin-4-ylbenzoic acid is sourced from PubChem (CID 168645872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).