About N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide
N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide (PubChem CID 58438270) has the molecular formula C31H29ClN4O2
and a molecular weight of 525.05 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide.
Molecular Properties
| Compound Name | N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide |
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| PubChem CID | 58438270 |
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| Molecular Formula | C31H29ClN4O2 |
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| Molecular Weight | 525.05 g/mol |
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| Exact Mass | 524.20 |
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| IUPAC Name | N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide |
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| SMILES | CCC(=O)Nc1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2 |
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| InChI | InChI=1S/C31H29ClN4O2/c1-3-29(37)34-25-9-6-23-18-30(38)36(31(28(23)19-25)22-4-7-24(32)8-5-22)27-12-10-26(11-13-27)35(2)20-21-14-16-33-17-15-21/h4-17,19,31H,3,18,20H2,1-2H3,(H,34,37) |
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| InChIKey | LXXWMRDUHMJDSX-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 65.54 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.05 |
| LogP ≤ 5 | 6.40 |
| 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 N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide (CID 58438270) is N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide is CCC(=O)Nc1ccc2c(c1)C(c1ccc(Cl)cc1)N(c1ccc(N(C)Cc3ccncc3)cc1)C(=O)C2.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide?
The InChIKey is LXXWMRDUHMJDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O2/c1-3-29(37)34-25-9-6-23-18-30(38)36(31(28(23)19-25)22-4-7-24(32)8-5-22)27-12-10-26(11-13-27)35(2)20-21-14-16-33-17-15-21/h4-17,19,31H,3,18,20H2,1-2H3,(H,34,37).
What are the key properties of N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide?
N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide has a molecular weight of 525.05 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-[4-[methyl(pyridin-4-ylmethyl)amino]phenyl]-3-oxo-1,4-dihydroisoquinolin-7-yl]propanamide is sourced from PubChem (CID 58438270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).