9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

C45H29N3O3 — CID 134182562

About 9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene

9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (PubChem CID 134182562) has the molecular formula C45H29N3O3 and a molecular weight of 659.75 g/mol. Its IUPAC name is 9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
• PubChem CID: 134182562
• Molecular Formula: C45H29N3O3
• Molecular Weight: 659.75 g/mol
• Exact Mass: 659.22
• IUPAC Name: 9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
• SMILES: COc1ccc2c(c1)c1c3oc4ccccc4c3c3ccccc3c1n2-c1nc(-c2cc(C)cc(C)c2)c2oc3ccc4ccccc4c3c2n1
• InChI: InChI=1S/C45H29N3O3/c1-24-20-25(2)22-27(21-24)40-44-41(38-29-11-5-4-10-26(29)16-19-36(38)51-44)47-45(46-40)48-34-18-17-28(49-3)23-33(34)39-42(48)31-13-7-6-12-30(31)37-32-14-8-9-15-35(32)50-43(37)39/h4-23H,1-3H3
• InChIKey: XCTVHSQGQOBGFE-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 9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?

The IUPAC name of 9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene (CID 134182562) is 9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?

The canonical SMILES for 9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is COc1ccc2c(c1)c1c3oc4ccccc4c3c3ccccc3c1n2-c1nc(-c2cc(C)cc(C)c2)c2oc3ccc4ccccc4c3c2n1.

What is the InChIKey of 9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?

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

What are the key properties of 9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene?

9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-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 9-[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]-5-methoxy-24-oxa-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 134182562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).