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

C16H14N4O — CID 58382180

IUPAC4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc(-c2cc3c(ncc4cnc(C)n43)[nH]2)cc1
InChIInChI=1S/C16H14N4O/c1-10-17-8-12-9-18-16-15(20(10)12)7-14(19-16)11-3-5-13(21-2)6-4-11/h3-9,19H,1-2H3
InChIKeyMINLOXXEBPIIER-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.19
Rot. Bonds2

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

4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 58382180) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID58382180
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc(-c2cc3c(ncc4cnc(C)n43)[nH]2)cc1
InChIInChI=1S/C16H14N4O/c1-10-17-8-12-9-18-16-15(20(10)12)7-14(19-16)11-3-5-13(21-2)6-4-11/h3-9,19H,1-2H3
InChIKeyMINLOXXEBPIIER-UHFFFAOYSA-N
XLogP3.19
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 58382180) is 4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is COc1ccc(-c2cc3c(ncc4cnc(C)n43)[nH]2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is MINLOXXEBPIIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-10-17-8-12-9-18-16-15(20(10)12)7-14(19-16)11-3-5-13(21-2)6-4-11/h3-9,19H,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 278.32 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-12-methyl-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 58382180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).