[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate
C59H52BrN7O6 — CID 169265797
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC(=O)Oc3c(C(C)(C)C)c(Br)cc4c3c(-c3ccc(OCc5ccccc5)nc3OCc3ccccc3)nn4C)cc21
InChIInChI=1S/C59H52BrN7O6/c1-59(2,3)52-46(60)33-48-51(54(65-67(48)5)45-29-31-50(70-35-39-20-12-7-13-21-39)63-57(45)72-37-41-24-16-9-17-25-41)55(52)73-58(68)61-42-26-27-43-47(32-42)66(4)64-53(43)44-28-30-49(69-34-38-18-10-6-11-19-38)62-56(44)71-36-40-22-14-8-15-23-40/h6-33H,34-37H2,1-5H3,(H,61,68)
InChIKeyQLTZTTHOCGCRBE-UHFFFAOYSA-N
MW1035.01 g/mol
LogP13.57
Rot. Bonds16
About [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate
[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate (PubChem CID 169265797) has the molecular formula C59H52BrN7O6 and a molecular weight of 1035.01 g/mol. Its IUPAC name is [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate.
Molecular Properties
| Compound Name | [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate |
|---|---|
| PubChem CID | 169265797 |
| Molecular Formula | C59H52BrN7O6 |
| Molecular Weight | 1035.01 g/mol |
| Exact Mass | 1033.32 |
| IUPAC Name | [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate |
| SMILES | Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC(=O)Oc3c(C(C)(C)C)c(Br)cc4c3c(-c3ccc(OCc5ccccc5)nc3OCc3ccccc3)nn4C)cc21 |
| InChI | InChI=1S/C59H52BrN7O6/c1-59(2,3)52-46(60)33-48-51(54(65-67(48)5)45-29-31-50(70-35-39-20-12-7-13-21-39)63-57(45)72-37-41-24-16-9-17-25-41)55(52)73-58(68)61-42-26-27-43-47(32-42)66(4)64-53(43)44-28-30-49(69-34-38-18-10-6-11-19-38)62-56(44)71-36-40-22-14-8-15-23-40/h6-33H,34-37H2,1-5H3,(H,61,68) |
| InChIKey | QLTZTTHOCGCRBE-UHFFFAOYSA-N |
| XLogP | 13.57 |
| TPSA | 136.67 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 73 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1035.01 |
| LogP ≤ 5 | 13.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate?
The IUPAC name of [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate (CID 169265797) is [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate.
What is the SMILES notation for [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate?
The canonical SMILES for [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC(=O)Oc3c(C(C)(C)C)c(Br)cc4c3c(-c3ccc(OCc5ccccc5)nc3OCc3ccccc3)nn4C)cc21.
What is the InChIKey of [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate?
The InChIKey is QLTZTTHOCGCRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52BrN7O6/c1-59(2,3)52-46(60)33-48-51(54(65-67(48)5)45-29-31-50(70-35-39-20-12-7-13-21-39)63-57(45)72-37-41-24-16-9-17-25-41)55(52)73-58(68)61-42-26-27-43-47(32-42)66(4)64-53(43)44-28-30-49(69-34-38-18-10-6-11-19-38)62-56(44)71-36-40-22-14-8-15-23-40/h6-33H,34-37H2,1-5H3,(H,61,68).
What are the key properties of [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate?
[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate has a molecular weight of 1035.01 g/mol, XLogP of 13.57, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-6-bromo-5-tert-butyl-1-methylindazol-4-yl] N-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]carbamate is sourced from PubChem (CID 169265797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 169265797 — identifiers, structure, computed properties (public domain)
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