3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

C21H23ClN6O — CID 88544945

IUPAC3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21
InChIInChI=1S/C21H23ClN6O/c1-13(2)8-10-26-16-5-6-18(22)24-20(16)25-19(26)12-27-17-11-23-9-7-15(17)28(21(27)29)14-3-4-14/h5-7,9,11,13-14H,3-4,8,10,12H2,1-2H3
InChIKeyAUOVZVGMTHSCGO-UHFFFAOYSA-N
MW410.91 g/mol
LogP4.03
Rot. Bonds6

About 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one

3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 88544945) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID88544945
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESCC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21
InChIInChI=1S/C21H23ClN6O/c1-13(2)8-10-26-16-5-6-18(22)24-20(16)25-19(26)12-27-17-11-23-9-7-15(17)28(21(27)29)14-3-4-14/h5-7,9,11,13-14H,3-4,8,10,12H2,1-2H3
InChIKeyAUOVZVGMTHSCGO-UHFFFAOYSA-N
XLogP4.03
TPSA70.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 88544945) is 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21.
What is the InChIKey of 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is AUOVZVGMTHSCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN6O/c1-13(2)8-10-26-16-5-6-18(22)24-20(16)25-19(26)12-27-17-11-23-9-7-15(17)28(21(27)29)14-3-4-14/h5-7,9,11,13-14H,3-4,8,10,12H2,1-2H3.
What are the key properties of 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 410.91 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 88544945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).