4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one
C47H62N12O3 — CID 159947226
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one
SMILESCN(C)c1ccnc2cc(O)c(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)cc12.CN(c1ccc(-c2cc3c(=O)[nH]cnc3cc2O)nn1)C1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C25H34N6O.C22H28N6O2/c1-24(2)14-16(15-25(3,4)29-24)31(7)23-9-8-19(27-28-23)18-12-17-20(13-22(18)32)26-11-10-21(17)30(5)6;1-21(2)10-13(11-22(3,4)27-21)28(5)19-7-6-16(25-26-19)14-8-15-17(9-18(14)29)23-12-24-20(15)30/h8-13,16,29,32H,14-15H2,1-7H3;6-9,12-13,27,29H,10-11H2,1-5H3,(H,23,24,30)
InChIKeyOBQJMTPUDIPJAH-UHFFFAOYSA-N
MW843.09 g/mol
LogP7.04
Rot. Bonds7
About 4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one
4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one (PubChem CID 159947226) has the molecular formula C47H62N12O3 and a molecular weight of 843.09 g/mol. Its IUPAC name is 4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one.
Molecular Properties
| Compound Name | 4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one |
|---|---|
| PubChem CID | 159947226 |
| Molecular Formula | C47H62N12O3 |
| Molecular Weight | 843.09 g/mol |
| Exact Mass | 842.51 |
| IUPAC Name | 4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one |
| SMILES | CN(C)c1ccnc2cc(O)c(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)cc12.CN(c1ccc(-c2cc3c(=O)[nH]cnc3cc2O)nn1)C1CC(C)(C)NC(C)(C)C1 |
| InChI | InChI=1S/C25H34N6O.C22H28N6O2/c1-24(2)14-16(15-25(3,4)29-24)31(7)23-9-8-19(27-28-23)18-12-17-20(13-22(18)32)26-11-10-21(17)30(5)6;1-21(2)10-13(11-22(3,4)27-21)28(5)19-7-6-16(25-26-19)14-8-15-17(9-18(14)29)23-12-24-20(15)30/h8-13,16,29,32H,14-15H2,1-7H3;6-9,12-13,27,29H,10-11H2,1-5H3,(H,23,24,30) |
| InChIKey | OBQJMTPUDIPJAH-UHFFFAOYSA-N |
| XLogP | 7.04 |
| TPSA | 184.44 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 7 |
| Heavy Atoms | 62 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 843.09 |
| LogP ≤ 5 | 7.04 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of 4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one?
The IUPAC name of 4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one (CID 159947226) is 4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one?
The canonical SMILES for 4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one is CN(C)c1ccnc2cc(O)c(-c3ccc(N(C)C4CC(C)(C)NC(C)(C)C4)nn3)cc12.CN(c1ccc(-c2cc3c(=O)[nH]cnc3cc2O)nn1)C1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one?
The InChIKey is OBQJMTPUDIPJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O.C22H28N6O2/c1-24(2)14-16(15-25(3,4)29-24)31(7)23-9-8-19(27-28-23)18-12-17-20(13-22(18)32)26-11-10-21(17)30(5)6;1-21(2)10-13(11-22(3,4)27-21)28(5)19-7-6-16(25-26-19)14-8-15-17(9-18(14)29)23-12-24-20(15)30/h8-13,16,29,32H,14-15H2,1-7H3;6-9,12-13,27,29H,10-11H2,1-5H3,(H,23,24,30).
What are the key properties of 4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one?
4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one has a molecular weight of 843.09 g/mol, XLogP of 7.04, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]quinolin-7-ol;7-hydroxy-6-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 159947226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159947226 — identifiers, structure, computed properties (public domain)
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