6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate

C37H40Cl2N6O5 — CID 67355222

IUPAC6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate
SMILESCCC(CC)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(CO)cc3)c21.CCC(CC)n1c(=O)[nH]c2ncc(Cl)c(-c3cccc(C(=O)OC)c3)c21
InChIInChI=1S/C19H20ClN3O3.C18H20ClN3O2/c1-4-13(5-2)23-16-15(14(20)10-21-17(16)22-19(23)25)11-7-6-8-12(9-11)18(24)26-3;1-3-13(4-2)22-16-15(12-7-5-11(10-23)6-8-12)14(19)9-20-17(16)21-18(22)24/h6-10,13H,4-5H2,1-3H3,(H,21,22,25);5-9,13,23H,3-4,10H2,1-2H3,(H,20,21,24)
InChIKeyHHJLWKAQAPVCEZ-UHFFFAOYSA-N
MW719.67 g/mol
LogP8.09
Rot. Bonds10

About 6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate

6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate (PubChem CID 67355222) has the molecular formula C37H40Cl2N6O5 and a molecular weight of 719.67 g/mol. Its IUPAC name is 6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate.

Molecular Properties

Compound Name6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate
PubChem CID67355222
Molecular FormulaC37H40Cl2N6O5
Molecular Weight719.67 g/mol
Exact Mass718.24
IUPAC Name6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate
SMILESCCC(CC)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(CO)cc3)c21.CCC(CC)n1c(=O)[nH]c2ncc(Cl)c(-c3cccc(C(=O)OC)c3)c21
InChIInChI=1S/C19H20ClN3O3.C18H20ClN3O2/c1-4-13(5-2)23-16-15(14(20)10-21-17(16)22-19(23)25)11-7-6-8-12(9-11)18(24)26-3;1-3-13(4-2)22-16-15(12-7-5-11(10-23)6-8-12)14(19)9-20-17(16)21-18(22)24/h6-10,13H,4-5H2,1-3H3,(H,21,22,25);5-9,13,23H,3-4,10H2,1-2H3,(H,20,21,24)
InChIKeyHHJLWKAQAPVCEZ-UHFFFAOYSA-N
XLogP8.09
TPSA147.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.67
LogP ≤ 58.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate?
The IUPAC name of 6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate (CID 67355222) is 6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate.
What is the SMILES notation for 6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate?
The canonical SMILES for 6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate is CCC(CC)n1c(=O)[nH]c2ncc(Cl)c(-c3ccc(CO)cc3)c21.CCC(CC)n1c(=O)[nH]c2ncc(Cl)c(-c3cccc(C(=O)OC)c3)c21.
What is the InChIKey of 6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate?
The InChIKey is HHJLWKAQAPVCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3.C18H20ClN3O2/c1-4-13(5-2)23-16-15(14(20)10-21-17(16)22-19(23)25)11-7-6-8-12(9-11)18(24)26-3;1-3-13(4-2)22-16-15(12-7-5-11(10-23)6-8-12)14(19)9-20-17(16)21-18(22)24/h6-10,13H,4-5H2,1-3H3,(H,21,22,25);5-9,13,23H,3-4,10H2,1-2H3,(H,20,21,24).
What are the key properties of 6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate?
6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate has a molecular weight of 719.67 g/mol, XLogP of 8.09, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[4-(hydroxymethyl)phenyl]-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-2-one;methyl 3-(6-chloro-2-oxo-1-pentan-3-yl-3H-imidazo[4,5-b]pyridin-7-yl)benzoate is sourced from PubChem (CID 67355222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).