12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C22H23N3O — CID 110220993

IUPAC12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOc1ccc2ccccc2c1CN1C2CCC1c1cnc(C)nc1C2
InChIInChI=1S/C22H23N3O/c1-14-23-12-18-20(24-14)11-16-8-9-21(18)25(16)13-19-17-6-4-3-5-15(17)7-10-22(19)26-2/h3-7,10,12,16,21H,8-9,11,13H2,1-2H3
InChIKeyOCDHPYUMOFHCFC-UHFFFAOYSA-N
MW345.45 g/mol
LogP4.21
Rot. Bonds3

About 12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 110220993) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID110220993
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCOc1ccc2ccccc2c1CN1C2CCC1c1cnc(C)nc1C2
InChIInChI=1S/C22H23N3O/c1-14-23-12-18-20(24-14)11-16-8-9-21(18)25(16)13-19-17-6-4-3-5-15(17)7-10-22(19)26-2/h3-7,10,12,16,21H,8-9,11,13H2,1-2H3
InChIKeyOCDHPYUMOFHCFC-UHFFFAOYSA-N
XLogP4.21
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 110220993) is 12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is COc1ccc2ccccc2c1CN1C2CCC1c1cnc(C)nc1C2.
What is the InChIKey of 12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is OCDHPYUMOFHCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O/c1-14-23-12-18-20(24-14)11-16-8-9-21(18)25(16)13-19-17-6-4-3-5-15(17)7-10-22(19)26-2/h3-7,10,12,16,21H,8-9,11,13H2,1-2H3.
What are the key properties of 12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 345.45 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(2-methoxynaphthalen-1-yl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 110220993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).