dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate

C25H25N3O7 — CID 168642646

IUPACdimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(O)C(O)CO)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H25N3O7/c1-34-24(32)20-19(14-6-4-3-5-7-14)17(12-26)23(27)28(21(20)25(33)35-2)16-10-8-15(9-11-16)22(31)18(30)13-29/h3-11,18-19,22,29-31H,13,27H2,1-2H3
InChIKeyLCBHUWNEAGNDPR-UHFFFAOYSA-N
MW479.49 g/mol
LogP0.97
Rot. Bonds7

About dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate (PubChem CID 168642646) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate
PubChem CID168642646
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Namedimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(O)C(O)CO)cc2)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C25H25N3O7/c1-34-24(32)20-19(14-6-4-3-5-7-14)17(12-26)23(27)28(21(20)25(33)35-2)16-10-8-15(9-11-16)22(31)18(30)13-29/h3-11,18-19,22,29-31H,13,27H2,1-2H3
InChIKeyLCBHUWNEAGNDPR-UHFFFAOYSA-N
XLogP0.97
TPSA166.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-phenylphenyl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168641655
2-[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]acetic acid
CID 168645795
dimethyl 6-amino-1-(4-carbonochloridoylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644691
[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]boronic acid
CID 168641208
dimethyl 1-(4-acetamidophenyl)-6-amino-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641372
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(2-phenylpropan-2-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168645333
dimethyl 6-amino-5-cyano-1-(4-methylsulfonylphenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600898
dimethyl 6-amino-5-cyano-1-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642386
2-[[4-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]phenyl]methyl]butanedioic acid
CID 168645371
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-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-4H-pyridine-2,3-dicarboxylate
CID 168643399

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate (CID 168642646) is dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(O)C(O)CO)cc2)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
The InChIKey is LCBHUWNEAGNDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-34-24(32)20-19(14-6-4-3-5-7-14)17(12-26)23(27)28(21(20)25(33)35-2)16-10-8-15(9-11-16)22(31)18(30)13-29/h3-11,18-19,22,29-31H,13,27H2,1-2H3.
What are the key properties of dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate has a molecular weight of 479.49 g/mol, XLogP of 0.97, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-4-phenyl-1-[4-(1,2,3-trihydroxypropyl)phenyl]-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168642646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).