About [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone (PubChem CID 140515949) has the molecular formula C28H52N6O2
and a molecular weight of 504.76 g/mol. Its IUPAC name is [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone.
Molecular Properties
| Compound Name | [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone |
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| PubChem CID | 140515949 |
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| Molecular Formula | C28H52N6O2 |
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| Molecular Weight | 504.76 g/mol |
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| Exact Mass | 504.42 |
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| IUPAC Name | [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone |
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| SMILES | COC1CCC(C2CNC(NC3CCCC(C(=O)N4CCN(C5CCN(C)CC5)CC4)C3)NC2)CC1 |
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| InChI | InChI=1S/C28H52N6O2/c1-32-12-10-25(11-13-32)33-14-16-34(17-15-33)27(35)22-4-3-5-24(18-22)31-28-29-19-23(20-30-28)21-6-8-26(36-2)9-7-21/h21-26,28-31H,3-20H2,1-2H3 |
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| InChIKey | HYMNRXZYSILGHN-UHFFFAOYSA-N |
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| XLogP | 1.67 |
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| TPSA | 72.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.76 |
| LogP ≤ 5 | 1.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone (CID 140515949) is [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone is COC1CCC(C2CNC(NC3CCCC(C(=O)N4CCN(C5CCN(C)CC5)CC4)C3)NC2)CC1.
What is the InChIKey of [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is HYMNRXZYSILGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N6O2/c1-32-12-10-25(11-13-32)33-14-16-34(17-15-33)27(35)22-4-3-5-24(18-22)31-28-29-19-23(20-30-28)21-6-8-26(36-2)9-7-21/h21-26,28-31H,3-20H2,1-2H3.
What are the key properties of [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone?
[3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 504.76 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(4-methoxycyclohexyl)-1,3-diazinan-2-yl]amino]cyclohexyl]-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 140515949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).