1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid

C26H39NO3 — CID 70929829

IUPAC1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
SMILESCN(C)C(=O)C1CC2CC3CC(C45CC6CCCC(C(=O)O)(C4)C(C6)C5)(C2)CC3C1
InChIInChI=1S/C26H39NO3/c1-27(2)22(28)18-6-17-7-19-12-24(11-17,13-20(19)9-18)25-10-16-4-3-5-26(15-25,23(29)30)21(8-16)14-25/h16-21H,3-15H2,1-2H3,(H,29,30)
InChIKeyXDXFXRJMCSRKPV-UHFFFAOYSA-N
MW413.60 g/mol
LogP4.97
Rot. Bonds3

About 1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid

1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid (PubChem CID 70929829) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is 1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
PubChem CID70929829
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid
SMILESCN(C)C(=O)C1CC2CC3CC(C45CC6CCCC(C(=O)O)(C4)C(C6)C5)(C2)CC3C1
InChIInChI=1S/C26H39NO3/c1-27(2)22(28)18-6-17-7-19-12-24(11-17,13-20(19)9-18)25-10-16-4-3-5-26(15-25,23(29)30)21(8-16)14-25/h16-21H,3-15H2,1-2H3,(H,29,30)
InChIKeyXDXFXRJMCSRKPV-UHFFFAOYSA-N
XLogP4.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid?
The IUPAC name of 1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid (CID 70929829) is 1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid.
What is the SMILES notation for 1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid?
The canonical SMILES for 1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid is CN(C)C(=O)C1CC2CC3CC(C45CC6CCCC(C(=O)O)(C4)C(C6)C5)(C2)CC3C1.
What is the InChIKey of 1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid?
The InChIKey is XDXFXRJMCSRKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c1-27(2)22(28)18-6-17-7-19-12-24(11-17,13-20(19)9-18)25-10-16-4-3-5-26(15-25,23(29)30)21(8-16)14-25/h16-21H,3-15H2,1-2H3,(H,29,30).
What are the key properties of 1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid?
1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid has a molecular weight of 413.60 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(dimethylcarbamoyl)-1-tricyclo[5.3.1.03,9]undecanyl]tricyclo[5.3.1.03,9]undecane-3-carboxylic acid is sourced from PubChem (CID 70929829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).