About (3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid
(3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 171475979) has the molecular formula C28H27ClN4O5
and a molecular weight of 535.00 g/mol. Its IUPAC name is (3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.
Molecular Properties
| Compound Name | (3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid |
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| PubChem CID | 171475979 |
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| Molecular Formula | C28H27ClN4O5 |
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| Molecular Weight | 535.00 g/mol |
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| Exact Mass | 534.17 |
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| IUPAC Name | (3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid |
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| SMILES | COc1ccc(C(=O)N2CCc3c(cccc3[C@H](CC(=O)O)c3cc(OC)c4c(c3)nnn4C)C2)cc1Cl |
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| InChI | InChI=1S/C28H27ClN4O5/c1-32-27-23(30-31-32)12-18(13-25(27)38-3)21(14-26(34)35)20-6-4-5-17-15-33(10-9-19(17)20)28(36)16-7-8-24(37-2)22(29)11-16/h4-8,11-13,21H,9-10,14-15H2,1-3H3,(H,34,35)/t21-/m1/s1 |
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| InChIKey | PJUYHWSLBKIRMB-OAQYLSRUSA-N |
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| XLogP | 4.44 |
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| TPSA | 106.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.00 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of (3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of (3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid (CID 171475979) is (3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for (3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for (3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is COc1ccc(C(=O)N2CCc3c(cccc3[C@H](CC(=O)O)c3cc(OC)c4c(c3)nnn4C)C2)cc1Cl.
What is the InChIKey of (3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is PJUYHWSLBKIRMB-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c1-32-27-23(30-31-32)12-18(13-25(27)38-3)21(14-26(34)35)20-6-4-5-17-15-33(10-9-19(17)20)28(36)16-7-8-24(37-2)22(29)11-16/h4-8,11-13,21H,9-10,14-15H2,1-3H3,(H,34,35)/t21-/m1/s1.
What are the key properties of (3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid?
(3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 535.00 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(3-chloro-4-methoxybenzoyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-(7-methoxy-1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 171475979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).