5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C18H18N4O — CID 118159737

IUPAC5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1cc2c(cc(C)n2Cc2ccccc2)n2c(C)nnc12
InChIInChI=1S/C18H18N4O/c1-12-9-16-15(21(12)11-14-7-5-4-6-8-14)10-17(23-3)18-20-19-13(2)22(16)18/h4-10H,11H2,1-3H3
InChIKeyIASJAABARSPAHW-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.36
Rot. Bonds3

About 5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 118159737) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID118159737
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1cc2c(cc(C)n2Cc2ccccc2)n2c(C)nnc12
InChIInChI=1S/C18H18N4O/c1-12-9-16-15(21(12)11-14-7-5-4-6-8-14)10-17(23-3)18-20-19-13(2)22(16)18/h4-10H,11H2,1-3H3
InChIKeyIASJAABARSPAHW-UHFFFAOYSA-N
XLogP3.36
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 118159737) is 5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is COc1cc2c(cc(C)n2Cc2ccccc2)n2c(C)nnc12.
What is the InChIKey of 5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is IASJAABARSPAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12-9-16-15(21(12)11-14-7-5-4-6-8-14)10-17(23-3)18-20-19-13(2)22(16)18/h4-10H,11H2,1-3H3.
What are the key properties of 5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 306.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-8-methoxy-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 118159737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).