cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate

C18H12N4O4 — CID 178202293

IUPACcis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)[C@H]1C[C@H]1c1nc2ncccc2[nH]1
InChIInChI=1S/C18H12N4O4/c23-16-9-4-1-2-5-10(9)17(24)22(16)26-18(25)12-8-11(12)14-20-13-6-3-7-19-15(13)21-14/h1-7,11-12H,8H2,(H,19,20,21)/t11-,12+/m1/s1
InChIKeyJBIBAAPSDNJLRK-NEPJUHHUSA-N
MW348.32 g/mol
LogP1.82
Rot. Bonds3

About cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate

cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate (PubChem CID 178202293) has the molecular formula C18H12N4O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate
PubChem CID178202293
Molecular FormulaC18H12N4O4
Molecular Weight348.32 g/mol
Exact Mass348.09
IUPAC Namecis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)[C@H]1C[C@H]1c1nc2ncccc2[nH]1
InChIInChI=1S/C18H12N4O4/c23-16-9-4-1-2-5-10(9)17(24)22(16)26-18(25)12-8-11(12)14-20-13-6-3-7-19-15(13)21-14/h1-7,11-12H,8H2,(H,19,20,21)/t11-,12+/m1/s1
InChIKeyJBIBAAPSDNJLRK-NEPJUHHUSA-N
XLogP1.82
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopropane-1-carboxamide
CID 136589200
2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopentane-1-carboxylic acid
CID 103979455
(1,3-dioxoisoindol-2-yl) 3-fluorocyclobutane-1-carboxylate
CID 162341549
2-(1H-imidazo[4,5-b]pyridin-2-yl)-N-[1-[5-(2,2,2-trifluoroethoxy)thiophen-2-yl]ethyl]cyclopropane-1-carboxamide
CID 130244798
tert-butyl 4-(1H-imidazo[4,5-b]pyridin-2-yl)piperidine-1-carboxylate
CID 22308646
2-[2-(trifluoromethyl)cyclohexyl]-1H-imidazo[4,5-b]pyridine
CID 104622377
[(2R,3S,5R)-5-(1H-imidazo[4,5-b]pyridin-2-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11340396
trans-(1,3-dioxoisoindol-2-yl) (1S,2S)-2-[4-methyl-1-(2,2,2-trifluoroethyl)indazol-6-yl]cyclopropane-1-carboxylate
CID 157032250
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1H-imidazo[4,5-b]pyridine
CID 66394584
3-O-(1,3-dioxoisoindol-2-yl) 1-O-methyl cyclopentane-1,3-dicarboxylate
CID 162341751
(1,3-dioxoisoindol-2-yl) 2,6-dimethyloxane-4-carboxylate
CID 171104193
trans-(1S,2S)-2-(1H-benzimidazol-2-yl)-N-(1-furo[3,2-b]pyridin-2-ylethyl)cyclopropane-1-carboxamide
CID 130245599

Frequently Asked Questions

What is the IUPAC name of cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate?
The IUPAC name of cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate (CID 178202293) is cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate is O=C(ON1C(=O)c2ccccc2C1=O)[C@H]1C[C@H]1c1nc2ncccc2[nH]1.
What is the InChIKey of cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate?
The InChIKey is JBIBAAPSDNJLRK-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H12N4O4/c23-16-9-4-1-2-5-10(9)17(24)22(16)26-18(25)12-8-11(12)14-20-13-6-3-7-19-15(13)21-14/h1-7,11-12H,8H2,(H,19,20,21)/t11-,12+/m1/s1.
What are the key properties of cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate?
cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1,3-dioxoisoindol-2-yl) (1S,2R)-2-(1H-imidazo[4,5-b]pyridin-2-yl)cyclopropane-1-carboxylate is sourced from PubChem (CID 178202293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).