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

C24H31N3O3 — CID 16723133

IUPAC2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid
SMILESCCn1c(C2CC2C(=O)O)nc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21
InChIInChI=1S/C24H31N3O3/c1-5-26-19-7-6-14(8-18(19)25-20(26)16-9-17(16)22(29)30)21(28)27-13-24(4)11-15(27)10-23(2,3)12-24/h6-8,15-17H,5,9-13H2,1-4H3,(H,29,30)
InChIKeyXXIYBRYVKRSFLD-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.29
Rot. Bonds4

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

2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 16723133) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid
PubChem CID16723133
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid
SMILESCCn1c(C2CC2C(=O)O)nc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21
InChIInChI=1S/C24H31N3O3/c1-5-26-19-7-6-14(8-18(19)25-20(26)16-9-17(16)22(29)30)21(28)27-13-24(4)11-15(27)10-23(2,3)12-24/h6-8,15-17H,5,9-13H2,1-4H3,(H,29,30)
InChIKeyXXIYBRYVKRSFLD-UHFFFAOYSA-N
XLogP4.29
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid (CID 16723133) is 2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid is CCn1c(C2CC2C(=O)O)nc2cc(C(=O)N3CC4(C)CC3CC(C)(C)C4)ccc21.
What is the InChIKey of 2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is XXIYBRYVKRSFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-5-26-19-7-6-14(8-18(19)25-20(26)16-9-17(16)22(29)30)21(28)27-13-24(4)11-15(27)10-23(2,3)12-24/h6-8,15-17H,5,9-13H2,1-4H3,(H,29,30).
What are the key properties of 2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid?
2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 409.53 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-5-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzimidazol-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 16723133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).