About N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide
N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide (PubChem CID 176985420) has the molecular formula C31H42N6O3
and a molecular weight of 546.72 g/mol. Its IUPAC name is N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide.
Molecular Properties
| Compound Name | N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide |
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| PubChem CID | 176985420 |
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| Molecular Formula | C31H42N6O3 |
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| Molecular Weight | 546.72 g/mol |
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| Exact Mass | 546.33 |
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| IUPAC Name | N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide |
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| SMILES | Cc1cc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(O)CC5)C(C)C4)nn3)CC2)ccc1C#N |
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| InChI | InChI=1S/C31H42N6O3/c1-21-17-28(6-3-23(21)18-32)40-27-7-4-25(5-8-27)33-31(39)29-9-10-30(35-34-29)37-16-11-24(22(2)19-37)20-36-14-12-26(38)13-15-36/h3,6,9-10,17,22,24-27,38H,4-5,7-8,11-16,19-20H2,1-2H3,(H,33,39) |
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| InChIKey | QDZPDVYYAQCCTQ-UHFFFAOYSA-N |
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| XLogP | 3.70 |
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| TPSA | 114.61 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 546.72 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide?
The IUPAC name of N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide (CID 176985420) is N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide is Cc1cc(OC2CCC(NC(=O)c3ccc(N4CCC(CN5CCC(O)CC5)C(C)C4)nn3)CC2)ccc1C#N.
What is the InChIKey of N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide?
The InChIKey is QDZPDVYYAQCCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O3/c1-21-17-28(6-3-23(21)18-32)40-27-7-4-25(5-8-27)33-31(39)29-9-10-30(35-34-29)37-16-11-24(22(2)19-37)20-36-14-12-26(38)13-15-36/h3,6,9-10,17,22,24-27,38H,4-5,7-8,11-16,19-20H2,1-2H3,(H,33,39).
What are the key properties of N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide?
N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide has a molecular weight of 546.72 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyano-3-methylphenoxy)cyclohexyl]-6-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-methylpiperidin-1-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 176985420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).