ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid

C48H66N6O6 — CID 69107715

IUPACethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid
SMILESCCOC(=O)CCn1c(CC)nc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21.CCc1nc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc2n1CCC(=O)O
InChIInChI=1S/C25H35N3O3.C23H31N3O3/c1-6-21-26-19-12-17(8-9-20(19)27(21)11-10-22(29)31-7-2)23(30)28-16-25(5)14-18(28)13-24(3,4)15-25;1-5-19-24-17-10-15(6-7-18(17)25(19)9-8-20(27)28)21(29)26-14-23(4)12-16(26)11-22(2,3)13-23/h8-9,12,18H,6-7,10-11,13-16H2,1-5H3;6-7,10,16H,5,8-9,11-14H2,1-4H3,(H,27,28)
InChIKeyICIXLUMNLPPSIU-UHFFFAOYSA-N
MW823.09 g/mol
LogP8.71
Rot. Bonds11

About ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid

ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid (PubChem CID 69107715) has the molecular formula C48H66N6O6 and a molecular weight of 823.09 g/mol. Its IUPAC name is ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Nameethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid
PubChem CID69107715
Molecular FormulaC48H66N6O6
Molecular Weight823.09 g/mol
Exact Mass822.50
IUPAC Nameethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid
SMILESCCOC(=O)CCn1c(CC)nc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21.CCc1nc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc2n1CCC(=O)O
InChIInChI=1S/C25H35N3O3.C23H31N3O3/c1-6-21-26-19-12-17(8-9-20(19)27(21)11-10-22(29)31-7-2)23(30)28-16-25(5)14-18(28)13-24(3,4)15-25;1-5-19-24-17-10-15(6-7-18(17)25(19)9-8-20(27)28)21(29)26-14-23(4)12-16(26)11-22(2,3)13-23/h8-9,12,18H,6-7,10-11,13-16H2,1-5H3;6-7,10,16H,5,8-9,11-14H2,1-4H3,(H,27,28)
InChIKeyICIXLUMNLPPSIU-UHFFFAOYSA-N
XLogP8.71
TPSA139.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.09
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid (CID 69107715) is ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid is CCOC(=O)CCn1c(CC)nc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21.CCc1nc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc2n1CCC(=O)O.
What is the InChIKey of ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is ICIXLUMNLPPSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3.C23H31N3O3/c1-6-21-26-19-12-17(8-9-20(19)27(21)11-10-22(29)31-7-2)23(30)28-16-25(5)14-18(28)13-24(3,4)15-25;1-5-19-24-17-10-15(6-7-18(17)25(19)9-8-20(27)28)21(29)26-14-23(4)12-16(26)11-22(2,3)13-23/h8-9,12,18H,6-7,10-11,13-16H2,1-5H3;6-7,10,16H,5,8-9,11-14H2,1-4H3,(H,27,28).
What are the key properties of ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid?
ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 823.09 g/mol, XLogP of 8.71, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoate;3-[2-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 69107715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).