3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride

C17H21ClN2O2 — CID 121458095

IUPAC3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CC2=C(NC1)C1C(C=CC2)NC2C=CCCC21
InChIInChI=1S/C17H20N2O2.ClH/c20-17(21)11-8-10-4-3-7-14-15(16(10)18-9-11)12-5-1-2-6-13(12)19-14;/h2-3,6-8,12-15,18-19H,1,4-5,9H2,(H,20,21);1H
InChIKeyZVNNRIRPLWVBIC-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.16
Rot. Bonds1

About 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride

3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride (PubChem CID 121458095) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride
PubChem CID121458095
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1=CC2=C(NC1)C1C(C=CC2)NC2C=CCCC21
InChIInChI=1S/C17H20N2O2.ClH/c20-17(21)11-8-10-4-3-7-14-15(16(10)18-9-11)12-5-1-2-6-13(12)19-14;/h2-3,6-8,12-15,18-19H,1,4-5,9H2,(H,20,21);1H
InChIKeyZVNNRIRPLWVBIC-UHFFFAOYSA-N
XLogP2.16
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride?
The IUPAC name of 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride (CID 121458095) is 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride?
The canonical SMILES for 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride is Cl.O=C(O)C1=CC2=C(NC1)C1C(C=CC2)NC2C=CCCC21.
What is the InChIKey of 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride?
The InChIKey is ZVNNRIRPLWVBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.ClH/c20-17(21)11-8-10-4-3-7-14-15(16(10)18-9-11)12-5-1-2-6-13(12)19-14;/h2-3,6-8,12-15,18-19H,1,4-5,9H2,(H,20,21);1H.
What are the key properties of 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride?
3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride has a molecular weight of 320.82 g/mol, XLogP of 2.16, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),5,9,14-tetraene-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 121458095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).