About benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide
benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide (PubChem CID 176695682) has the molecular formula C29H32Cl2N4O3
and a molecular weight of 555.51 g/mol. Its IUPAC name is benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide.
Molecular Properties
| Compound Name | benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide |
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| PubChem CID | 176695682 |
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| Molecular Formula | C29H32Cl2N4O3 |
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| Molecular Weight | 555.51 g/mol |
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| Exact Mass | 554.19 |
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| IUPAC Name | benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide |
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| SMILES | Cc1c(N2CCC(O)(Cc3ccc(Cl)cn3)CC2)c2cc(Cl)ccc2n(C)c1=O.NC=O.c1ccccc1 |
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| InChI | InChI=1S/C22H23Cl2N3O2.C6H6.CH3NO/c1-14-20(18-11-15(23)4-6-19(18)26(2)21(14)28)27-9-7-22(29,8-10-27)12-17-5-3-16(24)13-25-17;1-2-4-6-5-3-1;2-1-3/h3-6,11,13,29H,7-10,12H2,1-2H3;1-6H;1H,(H2,2,3) |
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| InChIKey | SPMKHNIDSUEEEJ-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 101.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.51 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide?
The IUPAC name of benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide (CID 176695682) is benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide.
What is the SMILES notation for benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide?
The canonical SMILES for benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide is Cc1c(N2CCC(O)(Cc3ccc(Cl)cn3)CC2)c2cc(Cl)ccc2n(C)c1=O.NC=O.c1ccccc1.
What is the InChIKey of benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide?
The InChIKey is SPMKHNIDSUEEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O2.C6H6.CH3NO/c1-14-20(18-11-15(23)4-6-19(18)26(2)21(14)28)27-9-7-22(29,8-10-27)12-17-5-3-16(24)13-25-17;1-2-4-6-5-3-1;2-1-3/h3-6,11,13,29H,7-10,12H2,1-2H3;1-6H;1H,(H2,2,3).
What are the key properties of benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide?
benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide has a molecular weight of 555.51 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;6-chloro-4-[4-[(5-chloro-2-pyridinyl)methyl]-4-hydroxypiperidin-1-yl]-1,3-dimethylquinolin-2-one;formamide is sourced from PubChem (CID 176695682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).