About (3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine
(3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine (PubChem CID 73058016) has the molecular formula C30H33N7O
and a molecular weight of 507.64 g/mol. Its IUPAC name is (3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine.
Molecular Properties
| Compound Name | (3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine |
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| PubChem CID | 73058016 |
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| Molecular Formula | C30H33N7O |
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| Molecular Weight | 507.64 g/mol |
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| Exact Mass | 507.27 |
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| IUPAC Name | (3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine |
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| SMILES | C[C@H]1COCCN1c1cc(-c2ccc3[nH]ccc3c2)nn2c(C3CCN(Cc4cccnc4)CC3)cnc12 |
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| InChI | InChI=1S/C30H33N7O/c1-21-20-38-14-13-36(21)28-16-27(24-4-5-26-25(15-24)6-10-32-26)34-37-29(18-33-30(28)37)23-7-11-35(12-8-23)19-22-3-2-9-31-17-22/h2-6,9-10,15-18,21,23,32H,7-8,11-14,19-20H2,1H3/t21-/m0/s1 |
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| InChIKey | YTASBTNTVMGSHW-NRFANRHFSA-N |
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| XLogP | 4.88 |
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| TPSA | 74.58 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.64 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine (CID 73058016) is (3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine is C[C@H]1COCCN1c1cc(-c2ccc3[nH]ccc3c2)nn2c(C3CCN(Cc4cccnc4)CC3)cnc12.
What is the InChIKey of (3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine?
The InChIKey is YTASBTNTVMGSHW-NRFANRHFSA-N. The full InChI is InChI=1S/C30H33N7O/c1-21-20-38-14-13-36(21)28-16-27(24-4-5-26-25(15-24)6-10-32-26)34-37-29(18-33-30(28)37)23-7-11-35(12-8-23)19-22-3-2-9-31-17-22/h2-6,9-10,15-18,21,23,32H,7-8,11-14,19-20H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine?
(3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine has a molecular weight of 507.64 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-(1H-indol-5-yl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]imidazo[1,2-b]pyridazin-8-yl]-3-methylmorpholine is sourced from PubChem (CID 73058016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).