1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride

C24H28ClNO2 — CID 70243306

IUPAC1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride
SMILESCC(C)c1ccc(C23CCC(c4ccccc42)C2(C(=O)O)CNCC32)cc1.Cl
InChIInChI=1S/C24H27NO2.ClH/c1-15(2)16-7-9-17(10-8-16)23-12-11-20(18-5-3-4-6-19(18)23)24(22(26)27)14-25-13-21(23)24;/h3-10,15,20-21,25H,11-14H2,1-2H3,(H,26,27);1H
InChIKeyGEYZQUBYTGAPRR-UHFFFAOYSA-N
MW397.95 g/mol
LogP4.70
Rot. Bonds3

About 1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride

1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride (PubChem CID 70243306) has the molecular formula C24H28ClNO2 and a molecular weight of 397.95 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride
PubChem CID70243306
Molecular FormulaC24H28ClNO2
Molecular Weight397.95 g/mol
Exact Mass397.18
IUPAC Name1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride
SMILESCC(C)c1ccc(C23CCC(c4ccccc42)C2(C(=O)O)CNCC32)cc1.Cl
InChIInChI=1S/C24H27NO2.ClH/c1-15(2)16-7-9-17(10-8-16)23-12-11-20(18-5-3-4-6-19(18)23)24(22(26)27)14-25-13-21(23)24;/h3-10,15,20-21,25H,11-14H2,1-2H3,(H,26,27);1H
InChIKeyGEYZQUBYTGAPRR-UHFFFAOYSA-N
XLogP4.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride?
The IUPAC name of 1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride (CID 70243306) is 1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride?
The canonical SMILES for 1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride is CC(C)c1ccc(C23CCC(c4ccccc42)C2(C(=O)O)CNCC32)cc1.Cl.
What is the InChIKey of 1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride?
The InChIKey is GEYZQUBYTGAPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2.ClH/c1-15(2)16-7-9-17(10-8-16)23-12-11-20(18-5-3-4-6-19(18)23)24(22(26)27)14-25-13-21(23)24;/h3-10,15,20-21,25H,11-14H2,1-2H3,(H,26,27);1H.
What are the key properties of 1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride?
1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride has a molecular weight of 397.95 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride is sourced from PubChem (CID 70243306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).