ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid

C17H27N3O2 — CID 164600284

IUPACethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid
SMILESCC.CC.Cc1cn2ncc3c(c2n1)C(C)(C)CC3C(=O)O
InChIInChI=1S/C13H15N3O2.2C2H6/c1-7-6-16-11(15-7)10-9(5-14-16)8(12(17)18)4-13(10,2)3;2*1-2/h5-6,8H,4H2,1-3H3,(H,17,18);2*1-2H3
InChIKeyYAVAJMCRRWULHC-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.94
Rot. Bonds1

About ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid

ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid (PubChem CID 164600284) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid.

Molecular Properties

Compound Nameethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid
PubChem CID164600284
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nameethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid
SMILESCC.CC.Cc1cn2ncc3c(c2n1)C(C)(C)CC3C(=O)O
InChIInChI=1S/C13H15N3O2.2C2H6/c1-7-6-16-11(15-7)10-9(5-14-16)8(12(17)18)4-13(10,2)3;2*1-2/h5-6,8H,4H2,1-3H3,(H,17,18);2*1-2H3
InChIKeyYAVAJMCRRWULHC-UHFFFAOYSA-N
XLogP3.94
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid?
The IUPAC name of ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid (CID 164600284) is ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid.
What is the SMILES notation for ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid?
The canonical SMILES for ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid is CC.CC.Cc1cn2ncc3c(c2n1)C(C)(C)CC3C(=O)O.
What is the InChIKey of ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid?
The InChIKey is YAVAJMCRRWULHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.2C2H6/c1-7-6-16-11(15-7)10-9(5-14-16)8(12(17)18)4-13(10,2)3;2*1-2/h5-6,8H,4H2,1-3H3,(H,17,18);2*1-2H3.
What are the key properties of ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid?
ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylic acid is sourced from PubChem (CID 164600284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).