methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate

C17H15N3O2 — CID 46225270

IUPACmethyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate
SMILESCOC(=O)CC1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIInChI=1S/C17H15N3O2/c1-22-15(21)8-14-12-9-19-17-16(12)11(6-7-18-17)10-4-2-3-5-13(10)20-14/h2-7,9,14,20H,8H2,1H3,(H,18,19)
InChIKeyRKLQUVRDCJEAGP-UHFFFAOYSA-N
MW293.33 g/mol
LogP3.26
Rot. Bonds2

About methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate

methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate (PubChem CID 46225270) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate
PubChem CID46225270
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Namemethyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate
SMILESCOC(=O)CC1Nc2ccccc2-c2ccnc3[nH]cc1c23
InChIInChI=1S/C17H15N3O2/c1-22-15(21)8-14-12-9-19-17-16(12)11(6-7-18-17)10-4-2-3-5-13(10)20-14/h2-7,9,14,20H,8H2,1H3,(H,18,19)
InChIKeyRKLQUVRDCJEAGP-UHFFFAOYSA-N
XLogP3.26
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate?
The IUPAC name of methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate (CID 46225270) is methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate.
What is the SMILES notation for methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate?
The canonical SMILES for methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate is COC(=O)CC1Nc2ccccc2-c2ccnc3[nH]cc1c23.
What is the InChIKey of methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate?
The InChIKey is RKLQUVRDCJEAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-22-15(21)8-14-12-9-19-17-16(12)11(6-7-18-17)10-4-2-3-5-13(10)20-14/h2-7,9,14,20H,8H2,1H3,(H,18,19).
What are the key properties of methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate?
methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate has a molecular weight of 293.33 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,4,6,10,13,15-heptaen-9-yl)acetate is sourced from PubChem (CID 46225270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).