About N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide
N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 25204013) has the molecular formula C29H33N5O5S
and a molecular weight of 563.68 g/mol. Its IUPAC name is N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide.
Molecular Properties
| Compound Name | N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide |
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| PubChem CID | 25204013 |
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| Molecular Formula | C29H33N5O5S |
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| Molecular Weight | 563.68 g/mol |
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| Exact Mass | 563.22 |
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| IUPAC Name | N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide |
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| SMILES | C=CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CN1CCCC1=O |
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| InChI | InChI=1S/C29H33N5O5S/c1-2-3-10-26(35)24-17-23(18-30)28(31-25(24)19-34-14-7-11-27(34)36)33-15-12-22(13-16-33)29(37)32-40(38,39)20-21-8-5-4-6-9-21/h2,4-6,8-9,17,22H,1,3,7,10-16,19-20H2,(H,32,37) |
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| InChIKey | AISXIIKEOYOHBO-UHFFFAOYSA-N |
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| XLogP | 3.09 |
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| TPSA | 140.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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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 | 563.68 |
| LogP ≤ 5 | 3.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide (CID 25204013) is N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide is C=CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1CN1CCCC1=O.
What is the InChIKey of N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide?
The InChIKey is AISXIIKEOYOHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S/c1-2-3-10-26(35)24-17-23(18-30)28(31-25(24)19-34-14-7-11-27(34)36)33-15-12-22(13-16-33)29(37)32-40(38,39)20-21-8-5-4-6-9-21/h2,4-6,8-9,17,22H,1,3,7,10-16,19-20H2,(H,32,37).
What are the key properties of N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide?
N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-1-[3-cyano-6-[(2-oxopyrrolidin-1-yl)methyl]-5-pent-4-enoyl-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 25204013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).