2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C32H31N5O4 — CID 91511810

IUPAC2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCOCc1nc2cccc3c2n1CCNC3=O.COc1ccc(/C=C/c2nc3cccc4c3n2CCCC4=O)cc1
InChIInChI=1S/C20H18N2O2.C12H13N3O2/c1-24-15-10-7-14(8-11-15)9-12-19-21-17-5-2-4-16-18(23)6-3-13-22(19)20(16)17;1-17-7-10-14-9-4-2-3-8-11(9)15(10)6-5-13-12(8)16/h2,4-5,7-12H,3,6,13H2,1H3;2-4H,5-7H2,1H3,(H,13,16)/b12-9+;
InChIKeyZBYXNXUCGGNXTA-NBYYMMLRSA-N
MW549.63 g/mol
LogP5.12
Rot. Bonds5

About 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 91511810) has the molecular formula C32H31N5O4 and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID91511810
Molecular FormulaC32H31N5O4
Molecular Weight549.63 g/mol
Exact Mass549.24
IUPAC Name2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCOCc1nc2cccc3c2n1CCNC3=O.COc1ccc(/C=C/c2nc3cccc4c3n2CCCC4=O)cc1
InChIInChI=1S/C20H18N2O2.C12H13N3O2/c1-24-15-10-7-14(8-11-15)9-12-19-21-17-5-2-4-16-18(23)6-3-13-22(19)20(16)17;1-17-7-10-14-9-4-2-3-8-11(9)15(10)6-5-13-12(8)16/h2,4-5,7-12H,3,6,13H2,1H3;2-4H,5-7H2,1H3,(H,13,16)/b12-9+;
InChIKeyZBYXNXUCGGNXTA-NBYYMMLRSA-N
XLogP5.12
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.63
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 91511810) is 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is COCc1nc2cccc3c2n1CCNC3=O.COc1ccc(/C=C/c2nc3cccc4c3n2CCCC4=O)cc1.
What is the InChIKey of 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is ZBYXNXUCGGNXTA-NBYYMMLRSA-N. The full InChI is InChI=1S/C20H18N2O2.C12H13N3O2/c1-24-15-10-7-14(8-11-15)9-12-19-21-17-5-2-4-16-18(23)6-3-13-22(19)20(16)17;1-17-7-10-14-9-4-2-3-8-11(9)15(10)6-5-13-12(8)16/h2,4-5,7-12H,3,6,13H2,1H3;2-4H,5-7H2,1H3,(H,13,16)/b12-9+;.
What are the key properties of 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 549.63 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 91511810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).