About benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66573468) has the molecular formula C32H35N3O4
and a molecular weight of 525.65 g/mol. Its IUPAC name is benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
Molecular Properties
| Compound Name | benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate |
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| PubChem CID | 66573468 |
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| Molecular Formula | C32H35N3O4 |
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| Molecular Weight | 525.65 g/mol |
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| Exact Mass | 525.26 |
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| IUPAC Name | benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate |
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| SMILES | CC(C)N(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCCCC2=O)cc1 |
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| InChI | InChI=1S/C32H35N3O4/c1-23(2)35(28-17-15-27(16-18-28)33-19-9-8-14-30(33)36)31(37)29-20-25-12-6-7-13-26(25)21-34(29)32(38)39-22-24-10-4-3-5-11-24/h3-7,10-13,15-18,23,29H,8-9,14,19-22H2,1-2H3/t29-/m0/s1 |
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| InChIKey | LQCJSOCZNRPZEW-LJAQVGFWSA-N |
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| XLogP | 5.71 |
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| TPSA | 70.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.65 |
| LogP ≤ 5 | 5.71 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66573468) is benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)N(C(=O)[C@@H]1Cc2ccccc2CN1C(=O)OCc1ccccc1)c1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LQCJSOCZNRPZEW-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-23(2)35(28-17-15-27(16-18-28)33-19-9-8-14-30(33)36)31(37)29-20-25-12-6-7-13-26(25)21-34(29)32(38)39-22-24-10-4-3-5-11-24/h3-7,10-13,15-18,23,29H,8-9,14,19-22H2,1-2H3/t29-/m0/s1.
What are the key properties of benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 525.65 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[[4-(2-oxopiperidin-1-yl)phenyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66573468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).