ethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate

C25H33N3O2 — CID 89358298

IUPACethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate
SMILESC=C(c1ccc2nc(C3CC3C(=O)OCC)[nH]c2c1)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C25H33N3O2/c1-6-30-23(29)19-10-18(19)22-26-20-8-7-16(9-21(20)27-22)15(2)28-14-25(5)12-17(28)11-24(3,4)13-25/h7-9,17-19H,2,6,10-14H2,1,3-5H3,(H,26,27)
InChIKeyLCZSCVWSTCXBOY-UHFFFAOYSA-N
MW407.56 g/mol
LogP5.10
Rot. Bonds5

About ethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate

ethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate (PubChem CID 89358298) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is ethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate
PubChem CID89358298
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Nameethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate
SMILESC=C(c1ccc2nc(C3CC3C(=O)OCC)[nH]c2c1)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C25H33N3O2/c1-6-30-23(29)19-10-18(19)22-26-20-8-7-16(9-21(20)27-22)15(2)28-14-25(5)12-17(28)11-24(3,4)13-25/h7-9,17-19H,2,6,10-14H2,1,3-5H3,(H,26,27)
InChIKeyLCZSCVWSTCXBOY-UHFFFAOYSA-N
XLogP5.10
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate (CID 89358298) is ethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate is C=C(c1ccc2nc(C3CC3C(=O)OCC)[nH]c2c1)N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of ethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate?
The InChIKey is LCZSCVWSTCXBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-6-30-23(29)19-10-18(19)22-26-20-8-7-16(9-21(20)27-22)15(2)28-14-25(5)12-17(28)11-24(3,4)13-25/h7-9,17-19H,2,6,10-14H2,1,3-5H3,(H,26,27).
What are the key properties of ethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate?
ethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate has a molecular weight of 407.56 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethenyl]-1H-benzimidazol-2-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 89358298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).