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

C18H18N4O — CID 118159454

IUPAC5-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc(Cn2c(C)cc3c2ccc2nnc(C)n23)cc1
InChIInChI=1S/C18H18N4O/c1-12-10-17-16(8-9-18-20-19-13(2)22(17)18)21(12)11-14-4-6-15(23-3)7-5-14/h4-10H,11H2,1-3H3
InChIKeyROJLDUJKCCMTAB-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.36
Rot. Bonds3

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

5-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 118159454) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID118159454
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name5-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc(Cn2c(C)cc3c2ccc2nnc(C)n23)cc1
InChIInChI=1S/C18H18N4O/c1-12-10-17-16(8-9-18-20-19-13(2)22(17)18)21(12)11-14-4-6-15(23-3)7-5-14/h4-10H,11H2,1-3H3
InChIKeyROJLDUJKCCMTAB-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

Analyze 5-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 118159454) is 5-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is COc1ccc(Cn2c(C)cc3c2ccc2nnc(C)n23)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is ROJLDUJKCCMTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-12-10-17-16(8-9-18-20-19-13(2)22(17)18)21(12)11-14-4-6-15(23-3)7-5-14/h4-10H,11H2,1-3H3.
What are the key properties of 5-[(4-methoxyphenyl)methyl]-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
5-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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 118159454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).