dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate

C19H16ClN3O5 — CID 177448369

IUPACdimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=C(C#N)C1c1ccc(Cl)cc1)NC(=O)C2C
InChIInChI=1S/C19H16ClN3O5/c1-9-17(24)22-16-12(8-21)13(10-4-6-11(20)7-5-10)14(18(25)27-2)15(23(9)16)19(26)28-3/h4-7,9,13H,1-3H3,(H,22,24)
InChIKeyMPMWKYAWVHWGAZ-UHFFFAOYSA-N
MW401.81 g/mol
LogP1.59
Rot. Bonds3

About dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate

dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate (PubChem CID 177448369) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate
PubChem CID177448369
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Namedimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N2C(=C(C#N)C1c1ccc(Cl)cc1)NC(=O)C2C
InChIInChI=1S/C19H16ClN3O5/c1-9-17(24)22-16-12(8-21)13(10-4-6-11(20)7-5-10)14(18(25)27-2)15(23(9)16)19(26)28-3/h4-7,9,13H,1-3H3,(H,22,24)
InChIKeyMPMWKYAWVHWGAZ-UHFFFAOYSA-N
XLogP1.59
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
dimethyl 6-amino-1-(4-chloro-2-methoxycarbonylphenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645484
methyl (3S)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456588
methyl (3R,4R)-4-(4-chlorophenyl)-5-cyano-6-(2-methoxy-2-oxoethyl)sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1389946
dimethyl 6-amino-5-cyano-1-(2,4-dichloro-6-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642746
2-[5-amino-7-(4-chlorophenyl)-8-cyano-6-methoxycarbonyl-3-oxo-7H-[1,3]thiazolo[3,2-a]pyridin-2-yl]acetic acid
CID 17273474
dimethyl 6-amino-5-cyano-1-(2,3-dichloro-4-fluorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168641576
2-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-3,5-dichlorobenzoic acid
CID 168645480
3-[2-amino-3-cyano-5,6-bis(methoxycarbonyl)-4-phenyl-4H-pyridin-1-yl]-4-chlorobenzoic acid
CID 168645645
dimethyl 6-amino-1-(5-chloro-2,3-difluorophenyl)-5-cyano-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168645677
dimethyl 6-amino-5-cyano-1-(3,4-dichlorophenyl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168600937
methyl (3R,4S)-4-(4-chlorophenyl)-5-cyano-6-[2-(4-iodoanilino)-2-oxoethyl]sulfanyl-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 1388131

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate?
The IUPAC name of dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate (CID 177448369) is dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)N2C(=C(C#N)C1c1ccc(Cl)cc1)NC(=O)C2C.
What is the InChIKey of dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate?
The InChIKey is MPMWKYAWVHWGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c1-9-17(24)22-16-12(8-21)13(10-4-6-11(20)7-5-10)14(18(25)27-2)15(23(9)16)19(26)28-3/h4-7,9,13H,1-3H3,(H,22,24).
What are the key properties of dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate?
dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate has a molecular weight of 401.81 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-(4-chlorophenyl)-8-cyano-3-methyl-2-oxo-3,7-dihydro-1H-imidazo[1,2-a]pyridine-5,6-dicarboxylate is sourced from PubChem (CID 177448369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).