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

C43H46Cl2N12O4 — CID 159492408

IUPAC3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESCC(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21.CC(C)(O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21
InChIInChI=1S/C22H25ClN6O2.C21H21ClN6O2/c1-22(2,31)9-3-11-27-16-6-7-18(23)25-20(16)26-19(27)13-28-17-12-24-10-8-15(17)29(21(28)30)14-4-5-14;1-13(29)3-2-10-26-16-6-7-18(22)24-20(16)25-19(26)12-27-17-11-23-9-8-15(17)28(21(27)30)14-4-5-14/h6-8,10,12,14,31H,3-5,9,11,13H2,1-2H3;6-9,11,14H,2-5,10,12H2,1H3
InChIKeyLYIZXCROBQIRDF-UHFFFAOYSA-N
MW865.83 g/mol
LogP6.88
Rot. Bonds14

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

3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (PubChem CID 159492408) has the molecular formula C43H46Cl2N12O4 and a molecular weight of 865.83 g/mol. Its IUPAC name is 3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
PubChem CID159492408
Molecular FormulaC43H46Cl2N12O4
Molecular Weight865.83 g/mol
Exact Mass864.31
IUPAC Name3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
SMILESCC(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21.CC(C)(O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21
InChIInChI=1S/C22H25ClN6O2.C21H21ClN6O2/c1-22(2,31)9-3-11-27-16-6-7-18(23)25-20(16)26-19(27)13-28-17-12-24-10-8-15(17)29(21(28)30)14-4-5-14;1-13(29)3-2-10-26-16-6-7-18(22)24-20(16)25-19(26)12-27-17-11-23-9-8-15(17)28(21(27)30)14-4-5-14/h6-8,10,12,14,31H,3-5,9,11,13H2,1-2H3;6-9,11,14H,2-5,10,12H2,1H3
InChIKeyLYIZXCROBQIRDF-UHFFFAOYSA-N
XLogP6.88
TPSA178.36 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.83
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The IUPAC name of 3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one (CID 159492408) is 3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)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-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is CC(=O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21.CC(C)(O)CCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)nc2nc(Cl)ccc21.
What is the InChIKey of 3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
The InChIKey is LYIZXCROBQIRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O2.C21H21ClN6O2/c1-22(2,31)9-3-11-27-16-6-7-18(23)25-20(16)26-19(27)13-28-17-12-24-10-8-15(17)29(21(28)30)14-4-5-14;1-13(29)3-2-10-26-16-6-7-18(22)24-20(16)25-19(26)12-27-17-11-23-9-8-15(17)28(21(27)30)14-4-5-14/h6-8,10,12,14,31H,3-5,9,11,13H2,1-2H3;6-9,11,14H,2-5,10,12H2,1H3.
What are the key properties of 3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one?
3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one has a molecular weight of 865.83 g/mol, XLogP of 6.88, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-1-(4-hydroxy-4-methylpentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one;3-[[5-chloro-1-(4-oxopentyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 159492408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).