2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid

C32H48N4O2 — CID 144657998

IUPAC2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid
SMILESCCCC1CC(CC)CC(N2C3CCCC2CC(n2c([C@H]4CCCN4CC(=O)O)nc4ccccc42)C3)C1
InChIInChI=1S/C32H48N4O2/c1-3-9-23-16-22(4-2)17-26(18-23)35-24-10-7-11-25(35)20-27(19-24)36-29-13-6-5-12-28(29)33-32(36)30-14-8-15-34(30)21-31(37)38/h5-6,12-13,22-27,30H,3-4,7-11,14-21H2,1-2H3,(H,37,38)/t22?,23?,24?,25?,26?,27?,30-/m1/s1
InChIKeyYRTNRPBVBXRPJT-LRENVZQBSA-N
MW520.76 g/mol
LogP6.81
Rot. Bonds8

About 2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid

2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid (PubChem CID 144657998) has the molecular formula C32H48N4O2 and a molecular weight of 520.76 g/mol. Its IUPAC name is 2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid
PubChem CID144657998
Molecular FormulaC32H48N4O2
Molecular Weight520.76 g/mol
Exact Mass520.38
IUPAC Name2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid
SMILESCCCC1CC(CC)CC(N2C3CCCC2CC(n2c([C@H]4CCCN4CC(=O)O)nc4ccccc42)C3)C1
InChIInChI=1S/C32H48N4O2/c1-3-9-23-16-22(4-2)17-26(18-23)35-24-10-7-11-25(35)20-27(19-24)36-29-13-6-5-12-28(29)33-32(36)30-14-8-15-34(30)21-31(37)38/h5-6,12-13,22-27,30H,3-4,7-11,14-21H2,1-2H3,(H,37,38)/t22?,23?,24?,25?,26?,27?,30-/m1/s1
InChIKeyYRTNRPBVBXRPJT-LRENVZQBSA-N
XLogP6.81
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid (CID 144657998) is 2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid is CCCC1CC(CC)CC(N2C3CCCC2CC(n2c([C@H]4CCCN4CC(=O)O)nc4ccccc42)C3)C1.
What is the InChIKey of 2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid?
The InChIKey is YRTNRPBVBXRPJT-LRENVZQBSA-N. The full InChI is InChI=1S/C32H48N4O2/c1-3-9-23-16-22(4-2)17-26(18-23)35-24-10-7-11-25(35)20-27(19-24)36-29-13-6-5-12-28(29)33-32(36)30-14-8-15-34(30)21-31(37)38/h5-6,12-13,22-27,30H,3-4,7-11,14-21H2,1-2H3,(H,37,38)/t22?,23?,24?,25?,26?,27?,30-/m1/s1.
What are the key properties of 2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid?
2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid has a molecular weight of 520.76 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[1-[9-(3-ethyl-5-propylcyclohexyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzimidazol-2-yl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 144657998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).