About 1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one
1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one (PubChem CID 58438064) has the molecular formula C31H31ClN4O
and a molecular weight of 511.07 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one.
Molecular Properties
| Compound Name | 1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one |
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| PubChem CID | 58438064 |
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| Molecular Formula | C31H31ClN4O |
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| Molecular Weight | 511.07 g/mol |
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| Exact Mass | 510.22 |
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| IUPAC Name | 1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one |
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| SMILES | CC(C)Nc1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2 |
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| InChI | InChI=1S/C31H31ClN4O/c1-21(2)34-26-9-6-24-18-30(37)36(31(29(24)19-26)23-4-7-25(32)8-5-23)28-12-10-27(11-13-28)35(3)20-22-14-16-33-17-15-22/h4-17,19,21,31,34H,18,20H2,1-3H3 |
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| InChIKey | PCLOGHHCVDXJJD-UHFFFAOYSA-N |
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| XLogP | 6.87 |
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| TPSA | 48.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.07 |
| LogP ≤ 5 | 6.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one (CID 58438064) is 1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one is CC(C)Nc1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one?
The InChIKey is PCLOGHHCVDXJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O/c1-21(2)34-26-9-6-24-18-30(37)36(31(29(24)19-26)23-4-7-25(32)8-5-23)28-12-10-27(11-13-28)35(3)20-22-14-16-33-17-15-22/h4-17,19,21,31,34H,18,20H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one has a molecular weight of 511.07 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-7-(propan-2-ylamino)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).