Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
C30H32BrN5O5 — CID 152733513
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACcis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1cnnc1COc1ccc(Br)c2c1[C@@H](CN1Cc3ccccc3C1=O)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CC2
InChIInChI=1S/C30H32BrN5O5/c1-34-17-32-33-26(34)16-41-25-11-10-23(31)22-12-13-36(29(38)20-8-4-5-9-21(20)30(39)40)24(27(22)25)15-35-14-18-6-2-3-7-19(18)28(35)37/h2-3,6-7,10-11,17,20-21,24H,4-5,8-9,12-16H2,1H3,(H,39,40)/t20-,21+,24-/m1/s1
InChIKeyZYCQDLJFQDUYQJ-ZFGGDYGUSA-N
MW622.52 g/mol
LogP4.13
Rot. Bonds7
About Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-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-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 152733513) has the molecular formula C30H32BrN5O5 and a molecular weight of 622.52 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-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-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid |
|---|---|
| PubChem CID | 152733513 |
| Molecular Formula | C30H32BrN5O5 |
| Molecular Weight | 622.52 g/mol |
| Exact Mass | 621.16 |
| IUPAC Name | cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid |
| SMILES | Cn1cnnc1COc1ccc(Br)c2c1[C@@H](CN1Cc3ccccc3C1=O)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CC2 |
| InChI | InChI=1S/C30H32BrN5O5/c1-34-17-32-33-26(34)16-41-25-11-10-23(31)22-12-13-36(29(38)20-8-4-5-9-21(20)30(39)40)24(27(22)25)15-35-14-18-6-2-3-7-19(18)28(35)37/h2-3,6-7,10-11,17,20-21,24H,4-5,8-9,12-16H2,1H3,(H,39,40)/t20-,21+,24-/m1/s1 |
| InChIKey | ZYCQDLJFQDUYQJ-ZFGGDYGUSA-N |
| XLogP | 4.13 |
| TPSA | 117.86 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 7 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 41 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 622.52 |
| LogP ≤ 5 | 4.13 |
| 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-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-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-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 152733513) is cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-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-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-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-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cn1cnnc1COc1ccc(Br)c2c1[C@@H](CN1Cc3ccccc3C1=O)N(C(=O)[C@@H]1CCCC[C@@H]1C(=O)O)CC2.
What is the InChIKey of Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZYCQDLJFQDUYQJ-ZFGGDYGUSA-N. The full InChI is InChI=1S/C30H32BrN5O5/c1-34-17-32-33-26(34)16-41-25-11-10-23(31)22-12-13-36(29(38)20-8-4-5-9-21(20)30(39)40)24(27(22)25)15-35-14-18-6-2-3-7-19(18)28(35)37/h2-3,6-7,10-11,17,20-21,24H,4-5,8-9,12-16H2,1H3,(H,39,40)/t20-,21+,24-/m1/s1.
What are the key properties of Cis-(1S,2R)-2-[(1S)-5-bromo-8-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-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-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 622.52 g/mol, XLogP of 4.13, 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-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 152733513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 152733513 — identifiers, structure, computed properties (public domain)
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