3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride
C88H114ClF6N19O9 — CID 159627072
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride
SMILESCCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(C4CCC(C)N=N4)ccn23)CC1.COc1cc(C)[nH]c(=O)c1CN.COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccc(C)nn3)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C.Cc1ccc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)O)cc23)nn1.Cl
InChIInChI=1S/C31H36F3N7O3.C26H39N5O2.C23H26F3N5O2.C8H12N2O2.ClH/c1-18-6-7-25(38-37-18)22-8-9-41-26(22)15-23(29(42)35-16-24-27(44-5)14-19(2)36-30(24)43)20(3)28(41)21(4)40-12-10-39(11-13-40)17-31(32,33)34;1-7-29-12-14-30(15-13-29)20(6)25-19(5)22(26(32)33-17(2)3)16-24-21(10-11-31(24)25)23-9-8-18(4)27-28-23;1-14-4-5-19(28-27-14)17-6-7-31-20(17)12-18(22(32)33)15(2)21(31)16(3)30-10-8-29(9-11-30)13-23(24,25)26;1-5-3-7(12-2)6(4-9)8(11)10-5;/h6-9,14-15,21H,10-13,16-17H2,1-5H3,(H,35,42)(H,36,43);10-11,16-18,20,23H,7-9,12-15H2,1-6H3;4-7,12,16H,8-11,13H2,1-3H3,(H,32,33);3H,4,9H2,1-2H3,(H,10,11);1H
InChIKeyWOKWDAABZZXZRW-UHFFFAOYSA-N
MW1731.44 g/mol
LogP13.90
Rot. Bonds21
About 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride (PubChem CID 159627072) has the molecular formula C88H114ClF6N19O9 and a molecular weight of 1731.44 g/mol. Its IUPAC name is 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride.
Molecular Properties
| Compound Name | 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride |
|---|---|
| PubChem CID | 159627072 |
| Molecular Formula | C88H114ClF6N19O9 |
| Molecular Weight | 1731.44 g/mol |
| Exact Mass | 1729.86 |
| IUPAC Name | 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride |
| SMILES | CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(C4CCC(C)N=N4)ccn23)CC1.COc1cc(C)[nH]c(=O)c1CN.COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccc(C)nn3)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C.Cc1ccc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)O)cc23)nn1.Cl |
| InChI | InChI=1S/C31H36F3N7O3.C26H39N5O2.C23H26F3N5O2.C8H12N2O2.ClH/c1-18-6-7-25(38-37-18)22-8-9-41-26(22)15-23(29(42)35-16-24-27(44-5)14-19(2)36-30(24)43)20(3)28(41)21(4)40-12-10-39(11-13-40)17-31(32,33)34;1-7-29-12-14-30(15-13-29)20(6)25-19(5)22(26(32)33-17(2)3)16-24-21(10-11-31(24)25)23-9-8-18(4)27-28-23;1-14-4-5-19(28-27-14)17-6-7-31-20(17)12-18(22(32)33)15(2)21(31)16(3)30-10-8-29(9-11-30)13-23(24,25)26;1-5-3-7(12-2)6(4-9)8(11)10-5;/h6-9,14-15,21H,10-13,16-17H2,1-5H3,(H,35,42)(H,36,43);10-11,16-18,20,23H,7-9,12-15H2,1-6H3;4-7,12,16H,8-11,13H2,1-3H3,(H,32,33);3H,4,9H2,1-2H3,(H,10,11);1H |
| InChIKey | WOKWDAABZZXZRW-UHFFFAOYSA-N |
| XLogP | 13.90 |
| TPSA | 311.85 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1731.44 |
| LogP ≤ 5 | 13.90 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride?
The IUPAC name of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride (CID 159627072) is 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride is CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(C4CCC(C)N=N4)ccn23)CC1.COc1cc(C)[nH]c(=O)c1CN.COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccc(C)nn3)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C.Cc1ccc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)O)cc23)nn1.Cl.
What is the InChIKey of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride?
The InChIKey is WOKWDAABZZXZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O3.C26H39N5O2.C23H26F3N5O2.C8H12N2O2.ClH/c1-18-6-7-25(38-37-18)22-8-9-41-26(22)15-23(29(42)35-16-24-27(44-5)14-19(2)36-30(24)43)20(3)28(41)21(4)40-12-10-39(11-13-40)17-31(32,33)34;1-7-29-12-14-30(15-13-29)20(6)25-19(5)22(26(32)33-17(2)3)16-24-21(10-11-31(24)25)23-9-8-18(4)27-28-23;1-14-4-5-19(28-27-14)17-6-7-31-20(17)12-18(22(32)33)15(2)21(31)16(3)30-10-8-29(9-11-30)13-23(24,25)26;1-5-3-7(12-2)6(4-9)8(11)10-5;/h6-9,14-15,21H,10-13,16-17H2,1-5H3,(H,35,42)(H,36,43);10-11,16-18,20,23H,7-9,12-15H2,1-6H3;4-7,12,16H,8-11,13H2,1-3H3,(H,32,33);3H,4,9H2,1-2H3,(H,10,11);1H.
What are the key properties of 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride?
3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride has a molecular weight of 1731.44 g/mol, XLogP of 13.90, 21 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-methoxy-6-methyl-1H-pyridin-2-one;N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide;6-methyl-1-(6-methylpyridazin-3-yl)-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid;propan-2-yl 5-[1-(4-ethylpiperazin-1-yl)ethyl]-6-methyl-1-(6-methyl-3,4,5,6-tetrahydropyridazin-3-yl)indolizine-7-carboxylate;hydrochloride is sourced from PubChem (CID 159627072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159627072 — identifiers, structure, computed properties (public domain)
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