22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene

C45H29N3O3 — CID 134224685

About 22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene

22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene (PubChem CID 134224685) has the molecular formula C45H29N3O3 and a molecular weight of 659.75 g/mol. Its IUPAC name is 22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene.

Molecular Properties

• Compound Name: 22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
• PubChem CID: 134224685
• Molecular Formula: C45H29N3O3
• Molecular Weight: 659.75 g/mol
• Exact Mass: 659.22
• IUPAC Name: 22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
• SMILES: COc1ccc2c(c1)c1cc3oc4ccc5ccccc5c4c3cc1n2-c1nc(-c2cc(C)cc(C)c2)c2oc3ccc4ccccc4c3c2n1
• InChI: InChI=1S/C45H29N3O3/c1-24-18-25(2)20-28(19-24)42-44-43(41-31-11-7-5-9-27(31)13-17-38(41)51-44)47-45(46-42)48-35-15-14-29(49-3)21-32(35)33-23-39-34(22-36(33)48)40-30-10-6-4-8-26(30)12-16-37(40)50-39/h4-23H,1-3H3
• InChIKey: MWICNQADFIPAHB-UHFFFAOYSA-N
• XLogP: 11.97
• TPSA: 66.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.75
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?

The IUPAC name of 22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene (CID 134224685) is 22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene.

What is the SMILES notation for 22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?

The canonical SMILES for 22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene is COc1ccc2c(c1)c1cc3oc4ccc5ccccc5c4c3cc1n2-c1nc(-c2cc(C)cc(C)c2)c2oc3ccc4ccccc4c3c2n1.

What is the InChIKey of 22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?

The InChIKey is MWICNQADFIPAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O3/c1-24-18-25(2)20-28(19-24)42-44-43(41-31-11-7-5-9-27(31)13-17-38(41)51-44)47-45(46-42)48-35-15-14-29(49-3)21-32(35)33-23-39-34(22-36(33)48)40-30-10-6-4-8-26(30)12-16-37(40)50-39/h4-23H,1-3H3.

What are the key properties of 22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene?

22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene has a molecular weight of 659.75 g/mol, XLogP of 11.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[13-(3,5-dimethylphenyl)-11-oxa-14,16-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaen-15-yl]-18-methoxy-12-oxa-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene is sourced from PubChem (CID 134224685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).