About (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one
(E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one (PubChem CID 174010387) has the molecular formula C25H43N5O3
and a molecular weight of 461.65 g/mol. Its IUPAC name is (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one.
Molecular Properties
| Compound Name | (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one |
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| PubChem CID | 174010387 |
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| Molecular Formula | C25H43N5O3 |
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| Molecular Weight | 461.65 g/mol |
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| Exact Mass | 461.34 |
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| IUPAC Name | (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one |
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| SMILES | C=CC(=O)N1CCN(C(C)C/C=C/C(=O)N2CCN(C(C)C)C3(COC3)C2)C(CN(C)C)C1 |
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| InChI | InChI=1S/C25H43N5O3/c1-7-23(31)27-11-13-29(22(16-27)15-26(5)6)21(4)9-8-10-24(32)28-12-14-30(20(2)3)25(17-28)18-33-19-25/h7-8,10,20-22H,1,9,11-19H2,2-6H3/b10-8+ |
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| InChIKey | FKJHQAKGIAZIBA-CSKARUKUSA-N |
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| XLogP | 0.90 |
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| TPSA | 59.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 461.65 |
| LogP ≤ 5 | 0.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one?
The IUPAC name of (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one (CID 174010387) is (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one.
What is the SMILES notation for (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one?
The canonical SMILES for (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one is C=CC(=O)N1CCN(C(C)C/C=C/C(=O)N2CCN(C(C)C)C3(COC3)C2)C(CN(C)C)C1.
What is the InChIKey of (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one?
The InChIKey is FKJHQAKGIAZIBA-CSKARUKUSA-N. The full InChI is InChI=1S/C25H43N5O3/c1-7-23(31)27-11-13-29(22(16-27)15-26(5)6)21(4)9-8-10-24(32)28-12-14-30(20(2)3)25(17-28)18-33-19-25/h7-8,10,20-22H,1,9,11-19H2,2-6H3/b10-8+.
What are the key properties of (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one?
(E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one has a molecular weight of 461.65 g/mol, XLogP of 0.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[2-[(dimethylamino)methyl]-4-prop-2-enoylpiperazin-1-yl]-1-(5-propan-2-yl-2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)hex-2-en-1-one is sourced from PubChem (CID 174010387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).