tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate

C23H24N6O3 — CID 18334926

IUPACtert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2ccncc21
InChIInChI=1S/C23H24N6O3/c1-23(2,3)32-22(31)29-19-14-25-12-10-18(19)28(21(29)30)15-20-26-16-8-4-5-9-17(16)27(20)13-7-6-11-24/h4-5,8-10,12,14H,6-7,13,15H2,1-3H3
InChIKeyCJBCXXMDFUQFTM-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.68
Rot. Bonds5

About tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate

tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate (PubChem CID 18334926) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate
PubChem CID18334926
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Nametert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2ccncc21
InChIInChI=1S/C23H24N6O3/c1-23(2,3)32-22(31)29-19-14-25-12-10-18(19)28(21(29)30)15-20-26-16-8-4-5-9-17(16)27(20)13-7-6-11-24/h4-5,8-10,12,14H,6-7,13,15H2,1-3H3
InChIKeyCJBCXXMDFUQFTM-UHFFFAOYSA-N
XLogP3.68
TPSA107.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate with MolForge

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Related Compounds

1-cyclopropyl-3-[[1-(5-hydroxypentyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334827
4-[6-fluoro-2-[(2-oxo-1-propan-2-ylimidazo[4,5-c]pyridin-3-yl)methyl]benzimidazol-1-yl]butanenitrile
CID 18334752
tert-butyl 1-(cyclopropylmethyl)-2-oxoimidazo[4,5-c]pyridine-3-carboxylate
CID 18334928
1-[[1-(4-hydroxybutyl)benzimidazol-2-yl]methyl]-3-(methylsulfanylmethyl)benzimidazol-2-one
CID 23551428
4-[2-(phenoxymethyl)benzimidazol-1-yl]butanenitrile
CID 82150424
6-[3-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]hexanoic acid
CID 15956454
tert-butyl 2-(methylaminomethyl)benzimidazole-1-carboxylate
CID 22181895
4-(2-methylbenzimidazol-1-yl)butanenitrile
CID 24690449
tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzimidazole-1-carboxylate
CID 129269306
tert-butyl 3-[(4-cyano-2-fluorophenyl)methyl]-2-oxobenzimidazole-1-carboxylate
CID 172553800
butane;methoxymethylbenzene;3-[(1-methylbenzimidazol-2-yl)methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
CID 142101769
3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzimidazol-1-yl]propane-1-sulfonic acid
CID 134429078

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate (CID 18334926) is tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate is CC(C)(C)OC(=O)n1c(=O)n(Cc2nc3ccccc3n2CCCC#N)c2ccncc21.
What is the InChIKey of tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate?
The InChIKey is CJBCXXMDFUQFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-23(2,3)32-22(31)29-19-14-25-12-10-18(19)28(21(29)30)15-20-26-16-8-4-5-9-17(16)27(20)13-7-6-11-24/h4-5,8-10,12,14H,6-7,13,15H2,1-3H3.
What are the key properties of tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate?
tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate has a molecular weight of 432.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[1-(3-cyanopropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 18334926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).