About 2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid
2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (PubChem CID 24872644) has the molecular formula C29H32N4O3
and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid |
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| PubChem CID | 24872644 |
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| Molecular Formula | C29H32N4O3 |
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| Molecular Weight | 484.60 g/mol |
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| Exact Mass | 484.25 |
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| IUPAC Name | 2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid |
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| SMILES | O=C(O)C(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)N1Cc2ccccc2CC1=O |
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| InChI | InChI=1S/C29H32N4O3/c34-28-18-23-5-1-2-6-24(23)20-33(28)26(29(35)36)17-21-8-10-25(11-9-21)32-15-12-22(13-16-32)19-31-27-7-3-4-14-30-27/h1-11,14,22,26H,12-13,15-20H2,(H,30,31)(H,35,36) |
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| InChIKey | UEZMCKHHZFURGS-UHFFFAOYSA-N |
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| XLogP | 3.99 |
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| TPSA | 85.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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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 | 484.60 |
| LogP ≤ 5 | 3.99 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid (CID 24872644) is 2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is O=C(O)C(Cc1ccc(N2CCC(CNc3ccccn3)CC2)cc1)N1Cc2ccccc2CC1=O.
What is the InChIKey of 2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
The InChIKey is UEZMCKHHZFURGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c34-28-18-23-5-1-2-6-24(23)20-33(28)26(29(35)36)17-21-8-10-25(11-9-21)32-15-12-22(13-16-32)19-31-27-7-3-4-14-30-27/h1-11,14,22,26H,12-13,15-20H2,(H,30,31)(H,35,36).
What are the key properties of 2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid?
2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid has a molecular weight of 484.60 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,4-dihydroisoquinolin-2-yl)-3-[4-[4-[(pyridin-2-ylamino)methyl]piperidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 24872644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).