methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate

C21H30N4O2 — CID 70896183

IUPACmethyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2nc(C(C)C)n(CCN[C@H]3CN4CCC3CC4)c12
InChIInChI=1S/C21H30N4O2/c1-14(2)20-23-17-6-4-5-16(21(26)27-3)19(17)25(20)12-9-22-18-13-24-10-7-15(18)8-11-24/h4-6,14-15,18,22H,7-13H2,1-3H3/t18-/m0/s1
InChIKeyVCKQGQHFDAZLQB-SFHVURJKSA-N
MW370.50 g/mol
LogP2.63
Rot. Bonds6

About methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate

methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate (PubChem CID 70896183) has the molecular formula C21H30N4O2 and a molecular weight of 370.50 g/mol. Its IUPAC name is methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate
PubChem CID70896183
Molecular FormulaC21H30N4O2
Molecular Weight370.50 g/mol
Exact Mass370.24
IUPAC Namemethyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2nc(C(C)C)n(CCN[C@H]3CN4CCC3CC4)c12
InChIInChI=1S/C21H30N4O2/c1-14(2)20-23-17-6-4-5-16(21(26)27-3)19(17)25(20)12-9-22-18-13-24-10-7-15(18)8-11-24/h4-6,14-15,18,22H,7-13H2,1-3H3/t18-/m0/s1
InChIKeyVCKQGQHFDAZLQB-SFHVURJKSA-N
XLogP2.63
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate?
The IUPAC name of methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate (CID 70896183) is methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate?
The canonical SMILES for methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate is COC(=O)c1cccc2nc(C(C)C)n(CCN[C@H]3CN4CCC3CC4)c12.
What is the InChIKey of methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate?
The InChIKey is VCKQGQHFDAZLQB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N4O2/c1-14(2)20-23-17-6-4-5-16(21(26)27-3)19(17)25(20)12-9-22-18-13-24-10-7-15(18)8-11-24/h4-6,14-15,18,22H,7-13H2,1-3H3/t18-/m0/s1.
What are the key properties of methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate?
methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate has a molecular weight of 370.50 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate is sourced from PubChem (CID 70896183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).