methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate

C26H21N5O3 — CID 135633551

IUPACmethyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2Oc3ccccc3C3=C2C(c2ccc(C)cc2)n2nnnc2N3)cc1
InChIInChI=1S/C26H21N5O3/c1-15-7-9-16(10-8-15)23-21-22(27-26-28-29-30-31(23)26)19-5-3-4-6-20(19)34-24(21)17-11-13-18(14-12-17)25(32)33-2/h3-14,23-24H,1-2H3,(H,27,28,30)
InChIKeyXKPUIJRIKWCPBD-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.33
Rot. Bonds3

About methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate

methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate (PubChem CID 135633551) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate
PubChem CID135633551
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Namemethyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate
SMILESCOC(=O)c1ccc(C2Oc3ccccc3C3=C2C(c2ccc(C)cc2)n2nnnc2N3)cc1
InChIInChI=1S/C26H21N5O3/c1-15-7-9-16(10-8-15)23-21-22(27-26-28-29-30-31(23)26)19-5-3-4-6-20(19)34-24(21)17-11-13-18(14-12-17)25(32)33-2/h3-14,23-24H,1-2H3,(H,27,28,30)
InChIKeyXKPUIJRIKWCPBD-UHFFFAOYSA-N
XLogP4.33
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?
The IUPAC name of methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate (CID 135633551) is methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate.
What is the SMILES notation for methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?
The canonical SMILES for methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate is COC(=O)c1ccc(C2Oc3ccccc3C3=C2C(c2ccc(C)cc2)n2nnnc2N3)cc1.
What is the InChIKey of methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?
The InChIKey is XKPUIJRIKWCPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-15-7-9-16(10-8-15)23-21-22(27-26-28-29-30-31(23)26)19-5-3-4-6-20(19)34-24(21)17-11-13-18(14-12-17)25(32)33-2/h3-14,23-24H,1-2H3,(H,27,28,30).
What are the key properties of methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate?
methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate has a molecular weight of 451.49 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[11-(4-methylphenyl)-8-oxa-12,13,14,15,17-pentazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaen-9-yl]benzoate is sourced from PubChem (CID 135633551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).