12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene

C23H21N5O — CID 11703672

IUPAC12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
SMILESCOc1ccc2c(n1)CNCc1nnc(-c3ccc(-c4ccccc4C)cc3)n1-2
InChIInChI=1S/C23H21N5O/c1-15-5-3-4-6-18(15)16-7-9-17(10-8-16)23-27-26-21-14-24-13-19-20(28(21)23)11-12-22(25-19)29-2/h3-12,24H,13-14H2,1-2H3
InChIKeyAZOGPYLIDZOLSO-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.92
Rot. Bonds3

About 12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene

12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene (PubChem CID 11703672) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is 12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene.

Molecular Properties

Compound Name12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
PubChem CID11703672
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
SMILESCOc1ccc2c(n1)CNCc1nnc(-c3ccc(-c4ccccc4C)cc3)n1-2
InChIInChI=1S/C23H21N5O/c1-15-5-3-4-6-18(15)16-7-9-17(10-8-16)23-27-26-21-14-24-13-19-20(28(21)23)11-12-22(25-19)29-2/h3-12,24H,13-14H2,1-2H3
InChIKeyAZOGPYLIDZOLSO-UHFFFAOYSA-N
XLogP3.92
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
The IUPAC name of 12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene (CID 11703672) is 12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene.
What is the SMILES notation for 12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
The canonical SMILES for 12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene is COc1ccc2c(n1)CNCc1nnc(-c3ccc(-c4ccccc4C)cc3)n1-2.
What is the InChIKey of 12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
The InChIKey is AZOGPYLIDZOLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-15-5-3-4-6-18(15)16-7-9-17(10-8-16)23-27-26-21-14-24-13-19-20(28(21)23)11-12-22(25-19)29-2/h3-12,24H,13-14H2,1-2H3.
What are the key properties of 12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene?
12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene has a molecular weight of 383.46 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methoxy-3-[4-(2-methylphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene is sourced from PubChem (CID 11703672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).