About N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide
N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 129170363) has the molecular formula C31H35N3O
and a molecular weight of 465.64 g/mol. Its IUPAC name is N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide.
Molecular Properties
| Compound Name | N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide |
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| PubChem CID | 129170363 |
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| Molecular Formula | C31H35N3O |
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| Molecular Weight | 465.64 g/mol |
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| Exact Mass | 465.28 |
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| IUPAC Name | N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide |
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| SMILES | C=C(NC1(C(=C)CCC)CCC1)c1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1 |
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| InChI | InChI=1S/C31H35N3O/c1-5-7-21(3)31(14-6-15-31)34-22(4)24-9-8-20(2)28(17-24)26-13-12-25-18-29(32-19-27(25)16-26)33-30(35)23-10-11-23/h8-9,12-13,16-19,23,34H,3-7,10-11,14-15H2,1-2H3,(H,32,33,35) |
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| InChIKey | WDYJCRPNIIGZDR-UHFFFAOYSA-N |
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| XLogP | 7.40 |
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| TPSA | 54.02 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 465.64 |
| LogP ≤ 5 | 7.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 129170363) is N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide is C=C(NC1(C(=C)CCC)CCC1)c1ccc(C)c(-c2ccc3cc(NC(=O)C4CC4)ncc3c2)c1.
What is the InChIKey of N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is WDYJCRPNIIGZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O/c1-5-7-21(3)31(14-6-15-31)34-22(4)24-9-8-20(2)28(17-24)26-13-12-25-18-29(32-19-27(25)16-26)33-30(35)23-10-11-23/h8-9,12-13,16-19,23,34H,3-7,10-11,14-15H2,1-2H3,(H,32,33,35).
What are the key properties of N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 465.64 g/mol, XLogP of 7.40, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-methyl-5-[1-[(1-pent-1-en-2-ylcyclobutyl)amino]ethenyl]phenyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 129170363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).