About (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide
(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide (PubChem CID 69379058) has the molecular formula C30H32ClN5O4
and a molecular weight of 562.07 g/mol. Its IUPAC name is (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide.
Molecular Properties
| Compound Name | (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide |
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| PubChem CID | 69379058 |
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| Molecular Formula | C30H32ClN5O4 |
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| Molecular Weight | 562.07 g/mol |
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| Exact Mass | 561.21 |
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| IUPAC Name | (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide |
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| SMILES | Cc1cccc(OC2CCN(C(=O)CNC(=O)[C@H](Cc3ccccn3)NC(=O)C=Cc3ccc(Cl)cc3)CC2)n1 |
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| InChI | InChI=1S/C30H32ClN5O4/c1-21-5-4-7-28(34-21)40-25-14-17-36(18-15-25)29(38)20-33-30(39)26(19-24-6-2-3-16-32-24)35-27(37)13-10-22-8-11-23(31)12-9-22/h2-13,16,25-26H,14-15,17-20H2,1H3,(H,33,39)(H,35,37)/t26-/m0/s1 |
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| InChIKey | VDTLWNMFDCQOMJ-SANMLTNESA-N |
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| XLogP | 3.37 |
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| TPSA | 113.52 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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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 | 562.07 |
| LogP ≤ 5 | 3.37 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide?
The IUPAC name of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide (CID 69379058) is (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide?
The canonical SMILES for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide is Cc1cccc(OC2CCN(C(=O)CNC(=O)[C@H](Cc3ccccn3)NC(=O)C=Cc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide?
The InChIKey is VDTLWNMFDCQOMJ-SANMLTNESA-N. The full InChI is InChI=1S/C30H32ClN5O4/c1-21-5-4-7-28(34-21)40-25-14-17-36(18-15-25)29(38)20-33-30(39)26(19-24-6-2-3-16-32-24)35-27(37)13-10-22-8-11-23(31)12-9-22/h2-13,16,25-26H,14-15,17-20H2,1H3,(H,33,39)(H,35,37)/t26-/m0/s1.
What are the key properties of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide?
(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide has a molecular weight of 562.07 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-[4-[(6-methyl-2-pyridinyl)oxy]piperidin-1-yl]-2-oxoethyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 69379058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).