1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C18H30N2O2 — CID 152668076

IUPAC1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESO=C(O)C12CCN3CCCN3CCCCCCCC=CC1C2
InChIInChI=1S/C18H30N2O2/c21-17(22)18-10-14-20-13-8-12-19(20)11-7-5-3-1-2-4-6-9-16(18)15-18/h6,9,16H,1-5,7-8,10-15H2,(H,21,22)
InChIKeyZKXYWJTUQCGOSH-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.30
Rot. Bonds1

About 1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 152668076) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

Compound Name1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
PubChem CID152668076
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Name1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
SMILESO=C(O)C12CCN3CCCN3CCCCCCCC=CC1C2
InChIInChI=1S/C18H30N2O2/c21-17(22)18-10-14-20-13-8-12-19(20)11-7-5-3-1-2-4-6-9-16(18)15-18/h6,9,16H,1-5,7-8,10-15H2,(H,21,22)
InChIKeyZKXYWJTUQCGOSH-UHFFFAOYSA-N
XLogP3.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylic acid
CID 141162381
(7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 141167389

Frequently Asked Questions

What is the IUPAC name of 1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The IUPAC name of 1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 152668076) is 1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.
What is the SMILES notation for 1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The canonical SMILES for 1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is O=C(O)C12CCN3CCCN3CCCCCCCC=CC1C2.
What is the InChIKey of 1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
The InChIKey is ZKXYWJTUQCGOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c21-17(22)18-10-14-20-13-8-12-19(20)11-7-5-3-1-2-4-6-9-16(18)15-18/h6,9,16H,1-5,7-8,10-15H2,(H,21,22).
What are the key properties of 1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?
1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 306.45 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 152668076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).