3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid

C27H36N2O3 — CID 58000872

IUPAC3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCCCc1nc(C2CC3C(C2)C3C(=O)O)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H36N2O3/c1-2-3-4-23-19(5-6-22(28-23)16-12-20-21(13-16)24(20)27(31)32)26(30)29-25-17-8-14-7-15(10-17)11-18(25)9-14/h5-6,14-18,20-21,24-25H,2-4,7-13H2,1H3,(H,29,30)(H,31,32)
InChIKeyIDMBYYOCJDCJIE-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.80
Rot. Bonds7

About 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid

3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 58000872) has the molecular formula C27H36N2O3 and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID58000872
Molecular FormulaC27H36N2O3
Molecular Weight436.60 g/mol
Exact Mass436.27
IUPAC Name3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid
SMILESCCCCc1nc(C2CC3C(C2)C3C(=O)O)ccc1C(=O)NC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H36N2O3/c1-2-3-4-23-19(5-6-22(28-23)16-12-20-21(13-16)24(20)27(31)32)26(30)29-25-17-8-14-7-15(10-17)11-18(25)9-14/h5-6,14-18,20-21,24-25H,2-4,7-13H2,1H3,(H,29,30)(H,31,32)
InChIKeyIDMBYYOCJDCJIE-UHFFFAOYSA-N
XLogP4.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid (CID 58000872) is 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid is CCCCc1nc(C2CC3C(C2)C3C(=O)O)ccc1C(=O)NC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is IDMBYYOCJDCJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3/c1-2-3-4-23-19(5-6-22(28-23)16-12-20-21(13-16)24(20)27(31)32)26(30)29-25-17-8-14-7-15(10-17)11-18(25)9-14/h5-6,14-18,20-21,24-25H,2-4,7-13H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid?
3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 436.60 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]bicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 58000872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).