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

C25H30ClN3O3 — CID 139518194

IUPAC8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one
SMILESCOc1cc(Cl)nc2c1nc(CCCCC(=O)CC(C)(O)c1ccccc1)n2C1CCC1
InChIInChI=1S/C25H30ClN3O3/c1-25(31,17-9-4-3-5-10-17)16-19(30)13-6-7-14-22-28-23-20(32-2)15-21(26)27-24(23)29(22)18-11-8-12-18/h3-5,9-10,15,18,31H,6-8,11-14,16H2,1-2H3
InChIKeyNZBHWYUCEJBMQU-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.40
Rot. Bonds10

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

8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one (PubChem CID 139518194) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is 8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one.

Molecular Properties

Compound Name8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one
PubChem CID139518194
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one
SMILESCOc1cc(Cl)nc2c1nc(CCCCC(=O)CC(C)(O)c1ccccc1)n2C1CCC1
InChIInChI=1S/C25H30ClN3O3/c1-25(31,17-9-4-3-5-10-17)16-19(30)13-6-7-14-22-28-23-20(32-2)15-21(26)27-24(23)29(22)18-11-8-12-18/h3-5,9-10,15,18,31H,6-8,11-14,16H2,1-2H3
InChIKeyNZBHWYUCEJBMQU-UHFFFAOYSA-N
XLogP5.40
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one?
The IUPAC name of 8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one (CID 139518194) is 8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one.
What is the SMILES notation for 8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one?
The canonical SMILES for 8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one is COc1cc(Cl)nc2c1nc(CCCCC(=O)CC(C)(O)c1ccccc1)n2C1CCC1.
What is the InChIKey of 8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one?
The InChIKey is NZBHWYUCEJBMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-25(31,17-9-4-3-5-10-17)16-19(30)13-6-7-14-22-28-23-20(32-2)15-21(26)27-24(23)29(22)18-11-8-12-18/h3-5,9-10,15,18,31H,6-8,11-14,16H2,1-2H3.
What are the key properties of 8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one?
8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one has a molecular weight of 455.99 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-chloro-3-cyclobutyl-7-methoxyimidazo[4,5-b]pyridin-2-yl)-2-hydroxy-2-phenyloctan-4-one is sourced from PubChem (CID 139518194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).