8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one

C20H28ClN3O2 — CID 139518269

IUPAC8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one
SMILESCc1cc(Cl)nc2c1nc(CCCCC(=O)CC(C)(C)O)n2C1CCC1
InChIInChI=1S/C20H28ClN3O2/c1-13-11-16(21)22-19-18(13)23-17(24(19)14-7-6-8-14)10-5-4-9-15(25)12-20(2,3)26/h11,14,26H,4-10,12H2,1-3H3
InChIKeyIBADAYKAHLHNJJ-UHFFFAOYSA-N
MW377.92 g/mol
LogP4.56
Rot. Bonds8

About 8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one

8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one (PubChem CID 139518269) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is 8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one.

Molecular Properties

Compound Name8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one
PubChem CID139518269
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one
SMILESCc1cc(Cl)nc2c1nc(CCCCC(=O)CC(C)(C)O)n2C1CCC1
InChIInChI=1S/C20H28ClN3O2/c1-13-11-16(21)22-19-18(13)23-17(24(19)14-7-6-8-14)10-5-4-9-15(25)12-20(2,3)26/h11,14,26H,4-10,12H2,1-3H3
InChIKeyIBADAYKAHLHNJJ-UHFFFAOYSA-N
XLogP4.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one
CID 139518194
(2R)-8-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-cyclopropyl-2-hydroxyoctan-4-one
CID 139518317
8-[1-cyclobutyl-5-fluoro-6-(2-hydroxypropan-2-yl)-7-methylbenzimidazol-2-yl]-2,2-dimethyloctan-4-one
CID 139518222
8-(3-cyclobutyl-5-methoxyimidazo[4,5-b]pyridin-2-yl)-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one
CID 139518479
3-cyclobutyl-2-(7-hydroxy-5-oxo-7-phenyloctyl)imidazo[4,5-b]pyridine-5-carbonitrile
CID 139518177
1-[1-cyclobutyl-7-(trifluoromethoxy)benzimidazol-2-yl]-6-hydroxy-6-methylheptan-4-one
CID 139518094
(2S)-8-(1-cyclobutyl-6-cyclopropyl-5-fluorobenzimidazol-2-yl)-2-hydroxy-2-phenyloctan-4-one
CID 153346064
8-[3-cyclobutyl-6-cyclopropyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-1-fluoro-2-(fluoromethyl)-2-hydroxyoctan-4-one
CID 139518484
5-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-1-(trifluoromethylsulfanyl)pentan-2-one
CID 139518355
8-[1-cyclobutyl-5-methoxy-6-(trifluoromethyl)benzimidazol-2-yl]-2-hydroxy-2-phenyloctan-4-one
CID 139518576
N-(3-cyclobutyl-5,7-dimethylimidazo[4,5-b]pyridin-2-yl)-3,3-dimethylbutanamide
CID 170109994
(5S)-1-[1-cyclobutyl-4-fluoro-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-5,6,6-trimethylheptan-4-one
CID 139518308

Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one?
The IUPAC name of 8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one (CID 139518269) is 8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one.
What is the SMILES notation for 8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one?
The canonical SMILES for 8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one is Cc1cc(Cl)nc2c1nc(CCCCC(=O)CC(C)(C)O)n2C1CCC1.
What is the InChIKey of 8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one?
The InChIKey is IBADAYKAHLHNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O2/c1-13-11-16(21)22-19-18(13)23-17(24(19)14-7-6-8-14)10-5-4-9-15(25)12-20(2,3)26/h11,14,26H,4-10,12H2,1-3H3.
What are the key properties of 8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one?
8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one has a molecular weight of 377.92 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-3-cyclobutyl-7-methylimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-methyloctan-4-one is sourced from PubChem (CID 139518269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).