About [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 162668519) has the molecular formula C28H31ClN4O2
and a molecular weight of 491.04 g/mol. Its IUPAC name is [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
Molecular Properties
| Compound Name | [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone |
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| PubChem CID | 162668519 |
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| Molecular Formula | C28H31ClN4O2 |
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| Molecular Weight | 491.04 g/mol |
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| Exact Mass | 490.21 |
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| IUPAC Name | [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone |
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| SMILES | COc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)c1ccc(-c3ccc(Cl)cc3C)cn1)C2 |
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| InChI | InChI=1S/C28H31ClN4O2/c1-19-16-21(29)5-6-22(19)20-4-7-25(30-17-20)28(34)33-11-10-23-24(18-33)26(8-9-27(23)35-3)32-14-12-31(2)13-15-32/h4-9,16-17H,10-15,18H2,1-3H3 |
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| InChIKey | LJPLEUOZHUNVEI-UHFFFAOYSA-N |
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| XLogP | 4.67 |
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| TPSA | 48.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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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 | 491.04 |
| LogP ≤ 5 | 4.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 162668519) is [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)c1ccc(-c3ccc(Cl)cc3C)cn1)C2.
What is the InChIKey of [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is LJPLEUOZHUNVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O2/c1-19-16-21(29)5-6-22(19)20-4-7-25(30-17-20)28(34)33-11-10-23-24(18-33)26(8-9-27(23)35-3)32-14-12-31(2)13-15-32/h4-9,16-17H,10-15,18H2,1-3H3.
What are the key properties of [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 491.04 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chloro-2-methylphenyl)-2-pyridinyl]-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 162668519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).