Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
C34H37BrN4O5S — CID 151392923
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCc1cnc(N2CC[C@H](Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)[C@@H]3CCCC[C@@H]3C(=O)O)CC4)C2)s1
InChIInChI=1S/C34H37BrN4O5S/c1-20-16-36-34(45-20)37-14-12-22(18-37)44-29-11-10-27(35)26-13-15-39(32(41)24-8-4-5-9-25(24)33(42)43)28(30(26)29)19-38-17-21-6-2-3-7-23(21)31(38)40/h2-3,6-7,10-11,16,22,24-25,28H,4-5,8-9,12-15,17-19H2,1H3,(H,42,43)/t22-,24+,25-,28+/m0/s1
InChIKeyOUVBYLTUKCXEMY-DWIHMJRXSA-N
MW693.66 g/mol
LogP5.84
Rot. Bonds7
About Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 151392923) has the molecular formula C34H37BrN4O5S and a molecular weight of 693.66 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
Molecular Properties
| Compound Name | Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid |
|---|---|
| PubChem CID | 151392923 |
| Molecular Formula | C34H37BrN4O5S |
| Molecular Weight | 693.66 g/mol |
| Exact Mass | 692.17 |
| IUPAC Name | cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid |
| SMILES | Cc1cnc(N2CC[C@H](Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)[C@@H]3CCCC[C@@H]3C(=O)O)CC4)C2)s1 |
| InChI | InChI=1S/C34H37BrN4O5S/c1-20-16-36-34(45-20)37-14-12-22(18-37)44-29-11-10-27(35)26-13-15-39(32(41)24-8-4-5-9-25(24)33(42)43)28(30(26)29)19-38-17-21-6-2-3-7-23(21)31(38)40/h2-3,6-7,10-11,16,22,24-25,28H,4-5,8-9,12-15,17-19H2,1H3,(H,42,43)/t22-,24+,25-,28+/m0/s1 |
| InChIKey | OUVBYLTUKCXEMY-DWIHMJRXSA-N |
| XLogP | 5.84 |
| TPSA | 103.28 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 693.66 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Frequently Asked Questions
What is the IUPAC name of Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 151392923) is cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cc1cnc(N2CC[C@H](Oc3ccc(Br)c4c3[C@@H](CN3Cc5ccccc5C3=O)N(C(=O)[C@@H]3CCCC[C@@H]3C(=O)O)CC4)C2)s1.
What is the InChIKey of Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is OUVBYLTUKCXEMY-DWIHMJRXSA-N. The full InChI is InChI=1S/C34H37BrN4O5S/c1-20-16-36-34(45-20)37-14-12-22(18-37)44-29-11-10-27(35)26-13-15-39(32(41)24-8-4-5-9-25(24)33(42)43)28(30(26)29)19-38-17-21-6-2-3-7-23(21)31(38)40/h2-3,6-7,10-11,16,22,24-25,28H,4-5,8-9,12-15,17-19H2,1H3,(H,42,43)/t22-,24+,25-,28+/m0/s1.
What are the key properties of Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 693.66 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(5-methyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 151392923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 151392923 — identifiers, structure, computed properties (public domain)
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