1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine

C21H21Cl2N3O — CID 167224031

IUPAC1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine
SMILESC=C(C)/C(=C(/C)OC)c1cnc2nc(C)n(Cc3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C21H21Cl2N3O/c1-12(2)20(13(3)27-5)16-9-19-21(24-10-16)25-14(4)26(19)11-15-6-7-17(22)18(23)8-15/h6-10H,1,11H2,2-5H3/b20-13+
InChIKeyNMMSCAIRDXSATH-DEDYPNTBSA-N
MW402.33 g/mol
LogP6.05
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine

1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine (PubChem CID 167224031) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine
PubChem CID167224031
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine
SMILESC=C(C)/C(=C(/C)OC)c1cnc2nc(C)n(Cc3ccc(Cl)c(Cl)c3)c2c1
InChIInChI=1S/C21H21Cl2N3O/c1-12(2)20(13(3)27-5)16-9-19-21(24-10-16)25-14(4)26(19)11-15-6-7-17(22)18(23)8-15/h6-10H,1,11H2,2-5H3/b20-13+
InChIKeyNMMSCAIRDXSATH-DEDYPNTBSA-N
XLogP6.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-N-[1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]imidazo[4,5-b]pyridin-2-yl]cyclohexane-1,4-diamine
CID 167224000
1-benzyl-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylbenzimidazol-4-amine
CID 167223926
1-[(3,4-difluorophenyl)methyl]-6-iodo-2-methylimidazo[4,5-b]pyridine
CID 138522407
methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylimidazo[4,5-b]pyridin-1-yl]methyl]benzoate
CID 121418858
4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylimidazo[4,5-b]pyridin-1-yl]methyl]phenol
CID 87056287
1-[(3,4-dichlorophenyl)methyl]-2-methylindol-5-ol
CID 174670552
1-[(3-chloro-4-methylphenyl)methyl]-2-methylbenzimidazole-5-carboxylic acid
CID 143827990
methyl 1-[(4-methoxyphenyl)methyl]-2-methylbenzimidazole-5-carboxylate
CID 134360348
5-amino-1-[(3,4-dichlorophenyl)methyl]-N-(3-methoxypropyl)-2-methylimidazole-4-carboxamide
CID 171984270
6-bromo-1-[(3-fluorophenyl)methyl]-2-methylimidazo[4,5-b]pyridine
CID 138522533
[3-[(4-methoxyphenyl)methyl]-2-methylimidazo[4,5-c]quinolin-8-yl]boronic acid
CID 175991372
lithium;3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylimidazo[4,5-b]pyridin-1-yl]methyl]benzoic acid;methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylimidazo[4,5-b]pyridin-1-yl]methyl]benzoate;hydroxide
CID 159553569

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine (CID 167224031) is 1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine is C=C(C)/C(=C(/C)OC)c1cnc2nc(C)n(Cc3ccc(Cl)c(Cl)c3)c2c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine?
The InChIKey is NMMSCAIRDXSATH-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-12(2)20(13(3)27-5)16-9-19-21(24-10-16)25-14(4)26(19)11-15-6-7-17(22)18(23)8-15/h6-10H,1,11H2,2-5H3/b20-13+.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine?
1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine has a molecular weight of 402.33 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-6-[(3E)-4-methoxy-2-methylpenta-1,3-dien-3-yl]-2-methylimidazo[4,5-b]pyridine is sourced from PubChem (CID 167224031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).