8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one

C26H32ClN3O2 — CID 139518170

IUPAC8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one
SMILESCc1cc2nc(CCCCC(=O)CC(C)(O)c3ccccc3)n(C3(C)CCC3)c2nc1Cl
InChIInChI=1S/C26H32ClN3O2/c1-18-16-21-24(29-23(18)27)30(25(2)14-9-15-25)22(28-21)13-8-7-12-20(31)17-26(3,32)19-10-5-4-6-11-19/h4-6,10-11,16,32H,7-9,12-15,17H2,1-3H3
InChIKeyNRGFBJKONRZVPY-UHFFFAOYSA-N
MW454.01 g/mol
LogP5.87
Rot. Bonds9

About 8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one

8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one (PubChem CID 139518170) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is 8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one.

Molecular Properties

Compound Name8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one
PubChem CID139518170
Molecular FormulaC26H32ClN3O2
Molecular Weight454.01 g/mol
Exact Mass453.22
IUPAC Name8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one
SMILESCc1cc2nc(CCCCC(=O)CC(C)(O)c3ccccc3)n(C3(C)CCC3)c2nc1Cl
InChIInChI=1S/C26H32ClN3O2/c1-18-16-21-24(29-23(18)27)30(25(2)14-9-15-25)22(28-21)13-8-7-12-20(31)17-26(3,32)19-10-5-4-6-11-19/h4-6,10-11,16,32H,7-9,12-15,17H2,1-3H3
InChIKeyNRGFBJKONRZVPY-UHFFFAOYSA-N
XLogP5.87
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.01
LogP ≤ 55.87
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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Frequently Asked Questions

What is the IUPAC name of 8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one?
The IUPAC name of 8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one (CID 139518170) is 8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one.
What is the SMILES notation for 8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one?
The canonical SMILES for 8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one is Cc1cc2nc(CCCCC(=O)CC(C)(O)c3ccccc3)n(C3(C)CCC3)c2nc1Cl.
What is the InChIKey of 8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one?
The InChIKey is NRGFBJKONRZVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-18-16-21-24(29-23(18)27)30(25(2)14-9-15-25)22(28-21)13-8-7-12-20(31)17-26(3,32)19-10-5-4-6-11-19/h4-6,10-11,16,32H,7-9,12-15,17H2,1-3H3.
What are the key properties of 8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one?
8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one has a molecular weight of 454.01 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-chloro-6-methyl-3-(1-methylcyclobutyl)imidazo[4,5-b]pyridin-2-yl]-2-hydroxy-2-phenyloctan-4-one is sourced from PubChem (CID 139518170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).