2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile
C58H81N11O — CID 153488845
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile
SMILESN#CC1CC(C#N)C(C2CCC3NC(C4CC(N5C6CCCCC6C6CCCCC65)C5C6CCCCC6OC5C4C4CCC5NC(C6C(C#N)CC(C#N)CC6C#N)CCC5N4)CCC3N2)C(C#N)C1
InChIInChI=1S/C58H81N11O/c59-26-32-21-34(28-61)54(35(22-32)29-62)47-18-15-43-44(66-47)14-13-42(65-43)41-25-52(69-50-10-4-1-7-38(50)39-8-2-5-11-51(39)69)57-40-9-3-6-12-53(40)70-58(57)56(41)49-20-17-45-46(68-49)16-19-48(67-45)55-36(30-63)23-33(27-60)24-37(55)31-64/h32-58,65-68H,1-25H2
InChIKeyDLSFQEXKMHMQSP-UHFFFAOYSA-N
MW948.36 g/mol
LogP8.14
Rot. Bonds5
About 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile
2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile (PubChem CID 153488845) has the molecular formula C58H81N11O and a molecular weight of 948.36 g/mol. Its IUPAC name is 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile.
Molecular Properties
| Compound Name | 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile |
|---|---|
| PubChem CID | 153488845 |
| Molecular Formula | C58H81N11O |
| Molecular Weight | 948.36 g/mol |
| Exact Mass | 947.66 |
| IUPAC Name | 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile |
| SMILES | N#CC1CC(C#N)C(C2CCC3NC(C4CC(N5C6CCCCC6C6CCCCC65)C5C6CCCCC6OC5C4C4CCC5NC(C6C(C#N)CC(C#N)CC6C#N)CCC5N4)CCC3N2)C(C#N)C1 |
| InChI | InChI=1S/C58H81N11O/c59-26-32-21-34(28-61)54(35(22-32)29-62)47-18-15-43-44(66-47)14-13-42(65-43)41-25-52(69-50-10-4-1-7-38(50)39-8-2-5-11-51(39)69)57-40-9-3-6-12-53(40)70-58(57)56(41)49-20-17-45-46(68-49)16-19-48(67-45)55-36(30-63)23-33(27-60)24-37(55)31-64/h32-58,65-68H,1-25H2 |
| InChIKey | DLSFQEXKMHMQSP-UHFFFAOYSA-N |
| XLogP | 8.14 |
| TPSA | 203.33 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 70 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 948.36 |
| LogP ≤ 5 | 8.14 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile?
The IUPAC name of 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile (CID 153488845) is 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile?
The canonical SMILES for 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile is N#CC1CC(C#N)C(C2CCC3NC(C4CC(N5C6CCCCC6C6CCCCC65)C5C6CCCCC6OC5C4C4CCC5NC(C6C(C#N)CC(C#N)CC6C#N)CCC5N4)CCC3N2)C(C#N)C1.
What is the InChIKey of 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile?
The InChIKey is DLSFQEXKMHMQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H81N11O/c59-26-32-21-34(28-61)54(35(22-32)29-62)47-18-15-43-44(66-47)14-13-42(65-43)41-25-52(69-50-10-4-1-7-38(50)39-8-2-5-11-51(39)69)57-40-9-3-6-12-53(40)70-58(57)56(41)49-20-17-45-46(68-49)16-19-48(67-45)55-36(30-63)23-33(27-60)24-37(55)31-64/h32-58,65-68H,1-25H2.
What are the key properties of 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile?
2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile has a molecular weight of 948.36 g/mol, XLogP of 8.14, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-(1,2,3,4,4a,4b,5,6,7,8,8a,9a-dodecahydrocarbazol-9-yl)-4-[6-(2,4,6-tricyanocyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]-1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-3-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydro-1,5-naphthyridin-2-yl]cyclohexane-1,3,5-tricarbonitrile is sourced from PubChem (CID 153488845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 153488845 — identifiers, structure, computed properties (public domain)
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