About (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
(3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 40560607) has the molecular formula C23H29N3O2
and a molecular weight of 379.50 g/mol. Its IUPAC name is (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
Molecular Properties
| Compound Name | (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide |
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| PubChem CID | 40560607 |
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| Molecular Formula | C23H29N3O2 |
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| Molecular Weight | 379.50 g/mol |
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| Exact Mass | 379.23 |
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| IUPAC Name | (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide |
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| SMILES | Cc1ccc(/C(CN2Cc3ccccc3C[C@@H]2C(=O)NC(C)(C)C)=N/O)cc1 |
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| InChI | InChI=1S/C23H29N3O2/c1-16-9-11-17(12-10-16)20(25-28)15-26-14-19-8-6-5-7-18(19)13-21(26)22(27)24-23(2,3)4/h5-12,21,28H,13-15H2,1-4H3,(H,24,27)/b25-20+/t21-/m1/s1 |
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| InChIKey | NOZXGYGSNGFYJO-APWMPYESSA-N |
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| XLogP | 3.51 |
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| TPSA | 64.93 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 379.50 |
| LogP ≤ 5 | 3.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 40560607) is (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(/C(CN2Cc3ccccc3C[C@@H]2C(=O)NC(C)(C)C)=N/O)cc1.
What is the InChIKey of (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NOZXGYGSNGFYJO-APWMPYESSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-16-9-11-17(12-10-16)20(25-28)15-26-14-19-8-6-5-7-18(19)13-21(26)22(27)24-23(2,3)4/h5-12,21,28H,13-15H2,1-4H3,(H,24,27)/b25-20+/t21-/m1/s1.
What are the key properties of (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 379.50 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-tert-butyl-2-[(2Z)-2-hydroxyimino-2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 40560607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).