4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

C14H13N7O — CID 46205483

IUPAC4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESCOc1ccc(-c2nc3c4cn(C)nc4nc(N)n3n2)cc1
InChIInChI=1S/C14H13N7O/c1-20-7-10-12(18-20)17-14(15)21-13(10)16-11(19-21)8-3-5-9(22-2)6-4-8/h3-7H,1-2H3,(H2,15,17,18)
InChIKeyCZTHOMSSFZEDSJ-UHFFFAOYSA-N
MW295.31 g/mol
LogP1.27
Rot. Bonds2

About 4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine

4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (PubChem CID 46205483) has the molecular formula C14H13N7O and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
PubChem CID46205483
Molecular FormulaC14H13N7O
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine
SMILESCOc1ccc(-c2nc3c4cn(C)nc4nc(N)n3n2)cc1
InChIInChI=1S/C14H13N7O/c1-20-7-10-12(18-20)17-14(15)21-13(10)16-11(19-21)8-3-5-9(22-2)6-4-8/h3-7H,1-2H3,(H2,15,17,18)
InChIKeyCZTHOMSSFZEDSJ-UHFFFAOYSA-N
XLogP1.27
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The IUPAC name of 4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine (CID 46205483) is 4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine.
What is the SMILES notation for 4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The canonical SMILES for 4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is COc1ccc(-c2nc3c4cn(C)nc4nc(N)n3n2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
The InChIKey is CZTHOMSSFZEDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O/c1-20-7-10-12(18-20)17-14(15)21-13(10)16-11(19-21)8-3-5-9(22-2)6-4-8/h3-7H,1-2H3,(H2,15,17,18).
What are the key properties of 4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine?
4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine has a molecular weight of 295.31 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaen-7-amine is sourced from PubChem (CID 46205483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).