1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
C60H79ClN8O5 — CID 171082952
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
SMILESCN1C=C(c2cc(C(C)(C)O)ccc2Oc2ccc(N3CC(C4CCN(C5NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CN5C5CCCC6CC6CC5)CC4)C3)cc2)C2CCNC2C1=O
InChIInChI=1S/C60H79ClN8O5/c1-58(2)55(59(3,4)56(58)74-46-17-12-39(30-62)50(61)29-46)65-53(70)40-31-64-57(69(34-40)44-10-8-9-37-27-38(37)11-14-44)67-25-22-36(23-26-67)41-32-68(33-41)43-15-18-45(19-16-43)73-51-20-13-42(60(5,6)72)28-48(51)49-35-66(7)54(71)52-47(49)21-24-63-52/h12-13,15-20,28-29,35-38,40-41,44,47,52,55-57,63-64,72H,8-11,14,21-27,31-34H2,1-7H3,(H,65,70)
InChIKeyRNJBJEPIADQECW-UHFFFAOYSA-N
MW1027.80 g/mol
LogP8.94
Rot. Bonds12
About 1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide
1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (PubChem CID 171082952) has the molecular formula C60H79ClN8O5 and a molecular weight of 1027.80 g/mol. Its IUPAC name is 1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide.
Molecular Properties
| Compound Name | 1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide |
|---|---|
| PubChem CID | 171082952 |
| Molecular Formula | C60H79ClN8O5 |
| Molecular Weight | 1027.80 g/mol |
| Exact Mass | 1026.59 |
| IUPAC Name | 1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide |
| SMILES | CN1C=C(c2cc(C(C)(C)O)ccc2Oc2ccc(N3CC(C4CCN(C5NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CN5C5CCCC6CC6CC5)CC4)C3)cc2)C2CCNC2C1=O |
| InChI | InChI=1S/C60H79ClN8O5/c1-58(2)55(59(3,4)56(58)74-46-17-12-39(30-62)50(61)29-46)65-53(70)40-31-64-57(69(34-40)44-10-8-9-37-27-38(37)11-14-44)67-25-22-36(23-26-67)41-32-68(33-41)43-15-18-45(19-16-43)73-51-20-13-42(60(5,6)72)28-48(51)49-35-66(7)54(71)52-47(49)21-24-63-52/h12-13,15-20,28-29,35-38,40-41,44,47,52,55-57,63-64,72H,8-11,14,21-27,31-34H2,1-7H3,(H,65,70) |
| InChIKey | RNJBJEPIADQECW-UHFFFAOYSA-N |
| XLogP | 8.94 |
| TPSA | 145.67 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 74 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1027.80 |
| LogP ≤ 5 | 8.94 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of 1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?
The IUPAC name of 1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide (CID 171082952) is 1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide.
What is the SMILES notation for 1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?
The canonical SMILES for 1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is CN1C=C(c2cc(C(C)(C)O)ccc2Oc2ccc(N3CC(C4CCN(C5NCC(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)CN5C5CCCC6CC6CC5)CC4)C3)cc2)C2CCNC2C1=O.
What is the InChIKey of 1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?
The InChIKey is RNJBJEPIADQECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H79ClN8O5/c1-58(2)55(59(3,4)56(58)74-46-17-12-39(30-62)50(61)29-46)65-53(70)40-31-64-57(69(34-40)44-10-8-9-37-27-38(37)11-14-44)67-25-22-36(23-26-67)41-32-68(33-41)43-15-18-45(19-16-43)73-51-20-13-42(60(5,6)72)28-48(51)49-35-66(7)54(71)52-47(49)21-24-63-52/h12-13,15-20,28-29,35-38,40-41,44,47,52,55-57,63-64,72H,8-11,14,21-27,31-34H2,1-7H3,(H,65,70).
What are the key properties of 1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide?
1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide has a molecular weight of 1027.80 g/mol, XLogP of 8.94, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bicyclo[6.1.0]nonanyl)-N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[1-[4-[4-(2-hydroxypropan-2-yl)-2-(6-methyl-7-oxo-2,3,3a,7a-tetrahydro-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]azetidin-3-yl]piperidin-1-yl]-1,3-diazinane-5-carboxamide is sourced from PubChem (CID 171082952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171082952 — identifiers, structure, computed properties (public domain)
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