About acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate
acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate (PubChem CID 145355711) has the molecular formula C26H31Cl2N3O2
and a molecular weight of 488.46 g/mol. Its IUPAC name is acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate.
Molecular Properties
| Compound Name | acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate |
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| PubChem CID | 145355711 |
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| Molecular Formula | C26H31Cl2N3O2 |
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| Molecular Weight | 488.46 g/mol |
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| Exact Mass | 487.18 |
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| IUPAC Name | acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate |
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| SMILES | C#C.C/C=C(/CN1CCC(c2cc(Cl)cc(Cl)c2)CC1)N(C)Cc1cc(C(=O)OC)ccn1 |
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| InChI | InChI=1S/C24H29Cl2N3O2.C2H2/c1-4-23(28(2)15-22-13-18(5-8-27-22)24(30)31-3)16-29-9-6-17(7-10-29)19-11-20(25)14-21(26)12-19;1-2/h4-5,8,11-14,17H,6-7,9-10,15-16H2,1-3H3;1-2H/b23-4-; |
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| InChIKey | IFCBBSSCFHNXKS-GYQKROJHSA-N |
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| XLogP | 5.64 |
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| TPSA | 45.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 488.46 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate?
The IUPAC name of acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate (CID 145355711) is acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate?
The canonical SMILES for acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate is C#C.C/C=C(/CN1CCC(c2cc(Cl)cc(Cl)c2)CC1)N(C)Cc1cc(C(=O)OC)ccn1.
What is the InChIKey of acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate?
The InChIKey is IFCBBSSCFHNXKS-GYQKROJHSA-N. The full InChI is InChI=1S/C24H29Cl2N3O2.C2H2/c1-4-23(28(2)15-22-13-18(5-8-27-22)24(30)31-3)16-29-9-6-17(7-10-29)19-11-20(25)14-21(26)12-19;1-2/h4-5,8,11-14,17H,6-7,9-10,15-16H2,1-3H3;1-2H/b23-4-;.
What are the key properties of acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate?
acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate has a molecular weight of 488.46 g/mol, XLogP of 5.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;methyl 2-[[[(Z)-1-[4-(3,5-dichlorophenyl)piperidin-1-yl]but-2-en-2-yl]-methylamino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 145355711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).