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

C23H26ClNO3 — CID 70239447

IUPAC6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride
SMILESCOc1cccc2c1C1CCC2(c2ccc(C)cc2)C2CNCC12C(=O)O.Cl
InChIInChI=1S/C23H25NO3.ClH/c1-14-6-8-15(9-7-14)22-11-10-17(20-16(22)4-3-5-18(20)27-2)23(21(25)26)13-24-12-19(22)23;/h3-9,17,19,24H,10-13H2,1-2H3,(H,25,26);1H
InChIKeyGDJIJZZBHBSTQP-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.89
Rot. Bonds3

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

6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride (PubChem CID 70239447) has the molecular formula C23H26ClNO3 and a molecular weight of 399.92 g/mol. Its IUPAC name is 6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride
PubChem CID70239447
Molecular FormulaC23H26ClNO3
Molecular Weight399.92 g/mol
Exact Mass399.16
IUPAC Name6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride
SMILESCOc1cccc2c1C1CCC2(c2ccc(C)cc2)C2CNCC12C(=O)O.Cl
InChIInChI=1S/C23H25NO3.ClH/c1-14-6-8-15(9-7-14)22-11-10-17(20-16(22)4-3-5-18(20)27-2)23(21(25)26)13-24-12-19(22)23;/h3-9,17,19,24H,10-13H2,1-2H3,(H,25,26);1H
InChIKeyGDJIJZZBHBSTQP-UHFFFAOYSA-N
XLogP3.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride?
The IUPAC name of 6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride (CID 70239447) is 6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride?
The canonical SMILES for 6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride is COc1cccc2c1C1CCC2(c2ccc(C)cc2)C2CNCC12C(=O)O.Cl.
What is the InChIKey of 6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride?
The InChIKey is GDJIJZZBHBSTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3.ClH/c1-14-6-8-15(9-7-14)22-11-10-17(20-16(22)4-3-5-18(20)27-2)23(21(25)26)13-24-12-19(22)23;/h3-9,17,19,24H,10-13H2,1-2H3,(H,25,26);1H.
What are the key properties of 6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride?
6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-(4-methylphenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid;hydrochloride is sourced from PubChem (CID 70239447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).