3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
C58H61N9O6S — CID 177020695
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
SMILESCc1c(OC2C[C@H]3CC(CCCN4CCN(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)CC4)C[C@H]3C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O
InChIInChI=1S/C58H61N9O6S/c1-34-41(42-17-19-51(60-54(42)57(71)72)67-23-21-36-9-5-11-43(46(36)33-67)55(69)62-58-59-47-12-3-4-14-50(47)74-58)10-6-13-49(34)73-40-30-37-28-35(29-38(37)31-40)8-7-22-65-24-26-66(27-25-65)39-15-16-44-48(32-39)64(2)63-53(44)45-18-20-52(68)61-56(45)70/h3-6,9-17,19,32,35,37-38,40,45H,7-8,18,20-31,33H2,1-2H3,(H,71,72)(H,59,62,69)(H,61,68,70)/t35?,37-,38+,40?,45?
InChIKeyFBBDCTCYTNSTEC-GTZQNZNSSA-N
MW1012.25 g/mol
LogP9.37
Rot. Bonds13
About 3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 177020695) has the molecular formula C58H61N9O6S and a molecular weight of 1012.25 g/mol. Its IUPAC name is 3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid |
|---|---|
| PubChem CID | 177020695 |
| Molecular Formula | C58H61N9O6S |
| Molecular Weight | 1012.25 g/mol |
| Exact Mass | 1011.45 |
| IUPAC Name | 3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid |
| SMILES | Cc1c(OC2C[C@H]3CC(CCCN4CCN(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)CC4)C[C@H]3C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O |
| InChI | InChI=1S/C58H61N9O6S/c1-34-41(42-17-19-51(60-54(42)57(71)72)67-23-21-36-9-5-11-43(46(36)33-67)55(69)62-58-59-47-12-3-4-14-50(47)74-58)10-6-13-49(34)73-40-30-37-28-35(29-38(37)31-40)8-7-22-65-24-26-66(27-25-65)39-15-16-44-48(32-39)64(2)63-53(44)45-18-20-52(68)61-56(45)70/h3-6,9-17,19,32,35,37-38,40,45H,7-8,18,20-31,33H2,1-2H3,(H,71,72)(H,59,62,69)(H,61,68,70)/t35?,37-,38+,40?,45? |
| InChIKey | FBBDCTCYTNSTEC-GTZQNZNSSA-N |
| XLogP | 9.37 |
| TPSA | 175.12 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 74 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1012.25 |
| LogP ≤ 5 | 9.37 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 177020695) is 3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is Cc1c(OC2C[C@H]3CC(CCCN4CCN(c5ccc6c(C7CCC(=O)NC7=O)nn(C)c6c5)CC4)C[C@H]3C2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)O.
What is the InChIKey of 3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
The InChIKey is FBBDCTCYTNSTEC-GTZQNZNSSA-N. The full InChI is InChI=1S/C58H61N9O6S/c1-34-41(42-17-19-51(60-54(42)57(71)72)67-23-21-36-9-5-11-43(46(36)33-67)55(69)62-58-59-47-12-3-4-14-50(47)74-58)10-6-13-49(34)73-40-30-37-28-35(29-38(37)31-40)8-7-22-65-24-26-66(27-25-65)39-15-16-44-48(32-39)64(2)63-53(44)45-18-20-52(68)61-56(45)70/h3-6,9-17,19,32,35,37-38,40,45H,7-8,18,20-31,33H2,1-2H3,(H,71,72)(H,59,62,69)(H,61,68,70)/t35?,37-,38+,40?,45?.
What are the key properties of 3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?
3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 1012.25 g/mol, XLogP of 9.37, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(3aR,6aS)-5-[3-[4-[3-(2,6-dioxopiperidin-3-yl)-1-methylindazol-6-yl]piperazin-1-yl]propyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]oxy]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177020695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 177020695 — identifiers, structure, computed properties (public domain)
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