12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride

C15H17ClN2 — CID 3055941

IUPAC12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride
SMILESCc1ccc2c(c1)c1c3n2CCN=C3CCC1.Cl
InChIInChI=1S/C15H16N2.ClH/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13;/h5-6,9H,2-4,7-8H2,1H3;1H
InChIKeyOJPZINLQGSWKCZ-UHFFFAOYSA-N
MW260.77 g/mol
LogP3.51
Rot. Bonds

About 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride

12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride (PubChem CID 3055941) has the molecular formula C15H17ClN2 and a molecular weight of 260.77 g/mol. Its IUPAC name is 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride.

Molecular Properties

Compound Name12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride
PubChem CID3055941
Molecular FormulaC15H17ClN2
Molecular Weight260.77 g/mol
Exact Mass260.11
IUPAC Name12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride
SMILESCc1ccc2c(c1)c1c3n2CCN=C3CCC1.Cl
InChIInChI=1S/C15H16N2.ClH/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13;/h5-6,9H,2-4,7-8H2,1H3;1H
InChIKeyOJPZINLQGSWKCZ-UHFFFAOYSA-N
XLogP3.51
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.77
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride?
The IUPAC name of 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride (CID 3055941) is 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride.
What is the SMILES notation for 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride?
The canonical SMILES for 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride is Cc1ccc2c(c1)c1c3n2CCN=C3CCC1.Cl.
What is the InChIKey of 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride?
The InChIKey is OJPZINLQGSWKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2.ClH/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13;/h5-6,9H,2-4,7-8H2,1H3;1H.
What are the key properties of 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride?
12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride has a molecular weight of 260.77 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene;hydrochloride is sourced from PubChem (CID 3055941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).