methyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate

C19H24N4O3 — CID 169489622

IUPACmethyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C(C)C)n(C3CCC4NC(=O)NC4C3)c2c1
InChIInChI=1S/C19H24N4O3/c1-10(2)17-20-14-6-4-11(18(24)26-3)8-16(14)23(17)12-5-7-13-15(9-12)22-19(25)21-13/h4,6,8,10,12-13,15H,5,7,9H2,1-3H3,(H2,21,22,25)
InChIKeyJQMXDMFXTWLJGK-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.72
Rot. Bonds3

About methyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate

methyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate (PubChem CID 169489622) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is methyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate
PubChem CID169489622
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Namemethyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C(C)C)n(C3CCC4NC(=O)NC4C3)c2c1
InChIInChI=1S/C19H24N4O3/c1-10(2)17-20-14-6-4-11(18(24)26-3)8-16(14)23(17)12-5-7-13-15(9-12)22-19(25)21-13/h4,6,8,10,12-13,15H,5,7,9H2,1-3H3,(H2,21,22,25)
InChIKeyJQMXDMFXTWLJGK-UHFFFAOYSA-N
XLogP2.72
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate (CID 169489622) is methyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C(C)C)n(C3CCC4NC(=O)NC4C3)c2c1.
What is the InChIKey of methyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate?
The InChIKey is JQMXDMFXTWLJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-10(2)17-20-14-6-4-11(18(24)26-3)8-16(14)23(17)12-5-7-13-15(9-12)22-19(25)21-13/h4,6,8,10,12-13,15H,5,7,9H2,1-3H3,(H2,21,22,25).
What are the key properties of methyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate?
methyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate has a molecular weight of 356.43 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-oxo-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-5-yl)-2-propan-2-ylbenzimidazole-5-carboxylate is sourced from PubChem (CID 169489622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).