12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one
C57H40N6O5 — CID 139429240
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one
SMILESCc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(CCc5cnc6c(c5)c(=O)oc5nc(C)ccc56)cc(CCc5cnc6c(c5)c(=O)oc5nc(C)ccc56)c4)cn3)cccc12
InChIInChI=1S/C57H40N6O5/c1-31-11-19-43-42-9-6-10-44(52(42)66-53(43)61-31)49-22-18-38(30-58-49)40-7-4-5-8-41(40)39-24-34(14-16-36-26-47-50(59-28-36)45-20-12-32(2)62-54(45)67-56(47)64)23-35(25-39)15-17-37-27-48-51(60-29-37)46-21-13-33(3)63-55(46)68-57(48)65/h4-13,18-30H,14-17H2,1-3H3
InChIKeyJYPVBOIYZGWBON-UHFFFAOYSA-N
MW888.98 g/mol
LogP11.97
Rot. Bonds9
About 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one
12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one (PubChem CID 139429240) has the molecular formula C57H40N6O5 and a molecular weight of 888.98 g/mol. Its IUPAC name is 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one.
Molecular Properties
| Compound Name | 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one |
|---|---|
| PubChem CID | 139429240 |
| Molecular Formula | C57H40N6O5 |
| Molecular Weight | 888.98 g/mol |
| Exact Mass | 888.31 |
| IUPAC Name | 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one |
| SMILES | Cc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(CCc5cnc6c(c5)c(=O)oc5nc(C)ccc56)cc(CCc5cnc6c(c5)c(=O)oc5nc(C)ccc56)c4)cn3)cccc12 |
| InChI | InChI=1S/C57H40N6O5/c1-31-11-19-43-42-9-6-10-44(52(42)66-53(43)61-31)49-22-18-38(30-58-49)40-7-4-5-8-41(40)39-24-34(14-16-36-26-47-50(59-28-36)45-20-12-32(2)62-54(45)67-56(47)64)23-35(25-39)15-17-37-27-48-51(60-29-37)46-21-13-33(3)63-55(46)68-57(48)65/h4-13,18-30H,14-17H2,1-3H3 |
| InChIKey | JYPVBOIYZGWBON-UHFFFAOYSA-N |
| XLogP | 11.97 |
| TPSA | 150.90 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 68 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 888.98 |
| LogP ≤ 5 | 11.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one?
The IUPAC name of 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one (CID 139429240) is 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one.
What is the SMILES notation for 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one?
The canonical SMILES for 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one is Cc1ccc2c(n1)oc1c(-c3ccc(-c4ccccc4-c4cc(CCc5cnc6c(c5)c(=O)oc5nc(C)ccc56)cc(CCc5cnc6c(c5)c(=O)oc5nc(C)ccc56)c4)cn3)cccc12.
What is the InChIKey of 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one?
The InChIKey is JYPVBOIYZGWBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N6O5/c1-31-11-19-43-42-9-6-10-44(52(42)66-53(43)61-31)49-22-18-38(30-58-49)40-7-4-5-8-41(40)39-24-34(14-16-36-26-47-50(59-28-36)45-20-12-32(2)62-54(45)67-56(47)64)23-35(25-39)15-17-37-27-48-51(60-29-37)46-21-13-33(3)63-55(46)68-57(48)65/h4-13,18-30H,14-17H2,1-3H3.
What are the key properties of 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one?
12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one has a molecular weight of 888.98 g/mol, XLogP of 11.97, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-5-[2-[3-[2-[6-(2-methyl-[1]benzofuro[2,3-b]pyridin-8-yl)-3-pyridinyl]phenyl]-5-[2-(12-methyl-8-oxo-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-5-yl)ethyl]phenyl]ethyl]-9-oxa-3,11-diazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5,11,13-hexaen-8-one is sourced from PubChem (CID 139429240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 139429240 — identifiers, structure, computed properties (public domain)
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