phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate

C23H21ClN4O4 — CID 177331585

IUPACphenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate
SMILESCOc1ccc(CN(C)c2cc(Cl)nc3c2ncn3C(=O)Oc2ccccc2)cc1OC
InChIInChI=1S/C23H21ClN4O4/c1-27(13-15-9-10-18(30-2)19(11-15)31-3)17-12-20(24)26-22-21(17)25-14-28(22)23(29)32-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3
InChIKeyFQNIAPYKZAJJHE-UHFFFAOYSA-N
MW452.90 g/mol
LogP4.79
Rot. Bonds6

About phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate

phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate (PubChem CID 177331585) has the molecular formula C23H21ClN4O4 and a molecular weight of 452.90 g/mol. Its IUPAC name is phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namephenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate
PubChem CID177331585
Molecular FormulaC23H21ClN4O4
Molecular Weight452.90 g/mol
Exact Mass452.13
IUPAC Namephenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate
SMILESCOc1ccc(CN(C)c2cc(Cl)nc3c2ncn3C(=O)Oc2ccccc2)cc1OC
InChIInChI=1S/C23H21ClN4O4/c1-27(13-15-9-10-18(30-2)19(11-15)31-3)17-12-20(24)26-22-21(17)25-14-28(22)23(29)32-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3
InChIKeyFQNIAPYKZAJJHE-UHFFFAOYSA-N
XLogP4.79
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate?
The IUPAC name of phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate (CID 177331585) is phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate.
What is the SMILES notation for phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate?
The canonical SMILES for phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate is COc1ccc(CN(C)c2cc(Cl)nc3c2ncn3C(=O)Oc2ccccc2)cc1OC.
What is the InChIKey of phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate?
The InChIKey is FQNIAPYKZAJJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O4/c1-27(13-15-9-10-18(30-2)19(11-15)31-3)17-12-20(24)26-22-21(17)25-14-28(22)23(29)32-16-7-5-4-6-8-16/h4-12,14H,13H2,1-3H3.
What are the key properties of phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate?
phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate has a molecular weight of 452.90 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-chloro-7-[(3,4-dimethoxyphenyl)methyl-methylamino]imidazo[4,5-b]pyridine-3-carboxylate is sourced from PubChem (CID 177331585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).