Tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
C45H49N5O5S2 — CID 141363274
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cccc1S(=O)(=O)N(C)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C45H49N5O5S2/c1-26-32(11-9-15-38(26)57(53,54)49(5)41-30-21-27-20-28(23-30)24-31(41)22-27)33-16-17-39(47-40(33)43(52)55-45(2,3)4)50-19-18-29-10-8-12-34(35(29)25-50)42(51)48-44-46-36-13-6-7-14-37(36)56-44/h6-17,27-28,30-31,41H,18-25H2,1-5H3,(H,46,48,51)
InChIKeyFHESGYWKCKAMQB-UHFFFAOYSA-N
MW804.05 g/mol
LogP8.88
Rot. Bonds8
About Tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
Tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (PubChem CID 141363274) has the molecular formula C45H49N5O5S2 and a molecular weight of 804.05 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate |
|---|---|
| PubChem CID | 141363274 |
| Molecular Formula | C45H49N5O5S2 |
| Molecular Weight | 804.05 g/mol |
| Exact Mass | 803.32 |
| IUPAC Name | tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate |
| SMILES | Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cccc1S(=O)(=O)N(C)C1C2CC3CC(C2)CC1C3 |
| InChI | InChI=1S/C45H49N5O5S2/c1-26-32(11-9-15-38(26)57(53,54)49(5)41-30-21-27-20-28(23-30)24-31(41)22-27)33-16-17-39(47-40(33)43(52)55-45(2,3)4)50-19-18-29-10-8-12-34(35(29)25-50)42(51)48-44-46-36-13-6-7-14-37(36)56-44/h6-17,27-28,30-31,41H,18-25H2,1-5H3,(H,46,48,51) |
| InChIKey | FHESGYWKCKAMQB-UHFFFAOYSA-N |
| XLogP | 8.88 |
| TPSA | 121.80 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 57 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 804.05 |
| LogP ≤ 5 | 8.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
The IUPAC name of Tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 141363274) is tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.
What is the SMILES notation for Tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
The canonical SMILES for Tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cccc1S(=O)(=O)N(C)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of Tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
The InChIKey is FHESGYWKCKAMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N5O5S2/c1-26-32(11-9-15-38(26)57(53,54)49(5)41-30-21-27-20-28(23-30)24-31(41)22-27)33-16-17-39(47-40(33)43(52)55-45(2,3)4)50-19-18-29-10-8-12-34(35(29)25-50)42(51)48-44-46-36-13-6-7-14-37(36)56-44/h6-17,27-28,30-31,41H,18-25H2,1-5H3,(H,46,48,51).
What are the key properties of Tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?
Tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate has a molecular weight of 804.05 g/mol, XLogP of 8.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 141363274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 141363274 — identifiers, structure, computed properties (public domain)
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