About 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide
1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide (PubChem CID 168963638) has the molecular formula C26H35ClN6O4
and a molecular weight of 531.06 g/mol. Its IUPAC name is 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide.
Molecular Properties
| Compound Name | 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide |
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| PubChem CID | 168963638 |
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| Molecular Formula | C26H35ClN6O4 |
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| Molecular Weight | 531.06 g/mol |
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| Exact Mass | 530.24 |
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| IUPAC Name | 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide |
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| SMILES | CNC=O.Cn1c(=O)n(C2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)c2ccccc21 |
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| InChI | InChI=1S/C24H30ClN5O3.C2H5NO/c1-28-20-6-2-3-7-21(20)29(24(28)32)17-8-10-18(11-9-17)30-23(31)22(25)19(14-27-30)26-13-16-5-4-12-33-15-16;1-3-2-4/h2-3,6-7,14,16-18,26H,4-5,8-13,15H2,1H3;2H,1H3,(H,3,4) |
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| InChIKey | JTQKIKDCMXDDMD-UHFFFAOYSA-N |
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| XLogP | 3.11 |
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| TPSA | 112.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.06 |
| LogP ≤ 5 | 3.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide?
The IUPAC name of 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide (CID 168963638) is 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide.
What is the SMILES notation for 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide?
The canonical SMILES for 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide is CNC=O.Cn1c(=O)n(C2CCC(n3ncc(NCC4CCCOC4)c(Cl)c3=O)CC2)c2ccccc21.
What is the InChIKey of 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide?
The InChIKey is JTQKIKDCMXDDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3.C2H5NO/c1-28-20-6-2-3-7-21(20)29(24(28)32)17-8-10-18(11-9-17)30-23(31)22(25)19(14-27-30)26-13-16-5-4-12-33-15-16;1-3-2-4/h2-3,6-7,14,16-18,26H,4-5,8-13,15H2,1H3;2H,1H3,(H,3,4).
What are the key properties of 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide?
1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide has a molecular weight of 531.06 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-chloro-4-(oxan-3-ylmethylamino)-6-oxopyridazin-1-yl]cyclohexyl]-3-methylbenzimidazol-2-one;N-methylformamide is sourced from PubChem (CID 168963638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).