5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate

C39H32Cl2N8O6 — CID 160726114

IUPAC5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2cn(Cc3cccc(Cl)c3)cn2)cn1.O=C(/C=C/c1ccc(C(=O)O)nc1)Nc1cn(Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C20H17ClN4O3.C19H15ClN4O3/c1-28-20(27)17-7-5-14(10-22-17)6-8-19(26)24-18-12-25(13-23-18)11-15-3-2-4-16(21)9-15;20-15-3-1-2-14(8-15)10-24-11-17(22-12-24)23-18(25)7-5-13-4-6-16(19(26)27)21-9-13/h2-10,12-13H,11H2,1H3,(H,24,26);1-9,11-12H,10H2,(H,23,25)(H,26,27)/b8-6+;7-5+
InChIKeyRTSRAFZGMOKQKM-WXOMOEQMSA-N
MW779.64 g/mol
LogP6.75
Rot. Bonds12

About 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate

5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate (PubChem CID 160726114) has the molecular formula C39H32Cl2N8O6 and a molecular weight of 779.64 g/mol. Its IUPAC name is 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate
PubChem CID160726114
Molecular FormulaC39H32Cl2N8O6
Molecular Weight779.64 g/mol
Exact Mass778.18
IUPAC Name5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2cn(Cc3cccc(Cl)c3)cn2)cn1.O=C(/C=C/c1ccc(C(=O)O)nc1)Nc1cn(Cc2cccc(Cl)c2)cn1
InChIInChI=1S/C20H17ClN4O3.C19H15ClN4O3/c1-28-20(27)17-7-5-14(10-22-17)6-8-19(26)24-18-12-25(13-23-18)11-15-3-2-4-16(21)9-15;20-15-3-1-2-14(8-15)10-24-11-17(22-12-24)23-18(25)7-5-13-4-6-16(19(26)27)21-9-13/h2-10,12-13H,11H2,1H3,(H,24,26);1-9,11-12H,10H2,(H,23,25)(H,26,27)/b8-6+;7-5+
InChIKeyRTSRAFZGMOKQKM-WXOMOEQMSA-N
XLogP6.75
TPSA183.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.64
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate with MolForge

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Related Compounds

(E)-3-(3-methylphenyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]prop-2-enamide
CID 159880450
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CID 159939674
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1H-pyrrole-3-carboxamide
CID 130384067
[2-methoxy-5-[(E)-3-oxo-3-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]amino]prop-1-enyl]-3-pyridinyl] acetate
CID 155073909
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]pyridine-4-carboxamide
CID 130384069
(E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19403094
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-4-methylsulfonylbenzamide
CID 130384064
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-5-(fluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide
CID 142742815
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-5-(difluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide
CID 129205649
(E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19338188
methyl 4-[(E)-3-(3-chloroanilino)-3-oxoprop-1-enyl]benzoate
CID 40632540
6-(aminomethyl)-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129224371

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate?
The IUPAC name of 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate (CID 160726114) is 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate.
What is the SMILES notation for 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate?
The canonical SMILES for 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate is COC(=O)c1ccc(/C=C/C(=O)Nc2cn(Cc3cccc(Cl)c3)cn2)cn1.O=C(/C=C/c1ccc(C(=O)O)nc1)Nc1cn(Cc2cccc(Cl)c2)cn1.
What is the InChIKey of 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate?
The InChIKey is RTSRAFZGMOKQKM-WXOMOEQMSA-N. The full InChI is InChI=1S/C20H17ClN4O3.C19H15ClN4O3/c1-28-20(27)17-7-5-14(10-22-17)6-8-19(26)24-18-12-25(13-23-18)11-15-3-2-4-16(21)9-15;20-15-3-1-2-14(8-15)10-24-11-17(22-12-24)23-18(25)7-5-13-4-6-16(19(26)27)21-9-13/h2-10,12-13H,11H2,1H3,(H,24,26);1-9,11-12H,10H2,(H,23,25)(H,26,27)/b8-6+;7-5+.
What are the key properties of 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate?
5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate has a molecular weight of 779.64 g/mol, XLogP of 6.75, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylic acid;methyl 5-[(E)-3-[[1-[(3-chlorophenyl)methyl]imidazol-4-yl]amino]-3-oxoprop-1-enyl]pyridine-2-carboxylate is sourced from PubChem (CID 160726114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).