methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate

C14H17N3O3 — CID 14879836

IUPACmethyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate
SMILESCOC(=O)CN1Cc2cccc3[nH]c(=O)n(c23)CC1C
InChIInChI=1S/C14H17N3O3/c1-9-6-17-13-10(7-16(9)8-12(18)20-2)4-3-5-11(13)15-14(17)19/h3-5,9H,6-8H2,1-2H3,(H,15,19)
InChIKeyPXOGJOCVBWEPRZ-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.71
Rot. Bonds2

About methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate

methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate (PubChem CID 14879836) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate
PubChem CID14879836
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate
SMILESCOC(=O)CN1Cc2cccc3[nH]c(=O)n(c23)CC1C
InChIInChI=1S/C14H17N3O3/c1-9-6-17-13-10(7-16(9)8-12(18)20-2)4-3-5-11(13)15-14(17)19/h3-5,9H,6-8H2,1-2H3,(H,15,19)
InChIKeyPXOGJOCVBWEPRZ-UHFFFAOYSA-N
XLogP0.71
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate?
The IUPAC name of methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate (CID 14879836) is methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate.
What is the SMILES notation for methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate?
The canonical SMILES for methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate is COC(=O)CN1Cc2cccc3[nH]c(=O)n(c23)CC1C.
What is the InChIKey of methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate?
The InChIKey is PXOGJOCVBWEPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-6-17-13-10(7-16(9)8-12(18)20-2)4-3-5-11(13)15-14(17)19/h3-5,9H,6-8H2,1-2H3,(H,15,19).
What are the key properties of methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate?
methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate has a molecular weight of 275.31 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)acetate is sourced from PubChem (CID 14879836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).