Tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine
C116H141BBrClFIN20O18 — CID 160529742
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine
SMILESCC(C)(C)OC(=O)N1Cc2c(Cl)ccc(Br)c2C1=O.CC(c1ccc(N)nc1)N1CCOCC1.CC(c1ccc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)nc1)N1CCOCC1.CC(c1ccc(Nc2ccc(C3=CNC4C=C(F)C=CN34)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)nc1)N1CCOCC1.CC(c1ccc(Nc2cccc3c2C(=O)N(C(=O)OC(C)(C)C)C3)nc1)N1CCOCC1.Ic1cnc2ccccn12
InChIInChI=1S/C31H35FN6O4.C30H41BN4O6.C24H30N4O4.C13H13BrClNO3.C11H17N3O.C7H5IN2/c1-19(36-11-13-41-14-12-36)20-5-8-26(33-16-20)35-24-7-6-22(25-17-34-27-15-21(32)9-10-37(25)27)23-18-38(29(39)28(23)24)30(40)42-31(2,3)4;1-19(34-13-15-38-16-14-34)20-9-12-24(32-17-20)33-23-11-10-22(31-40-29(5,6)30(7,8)41-31)21-18-35(26(36)25(21)23)27(37)39-28(2,3)4;1-16(27-10-12-31-13-11-27)17-8-9-20(25-14-17)26-19-7-5-6-18-15-28(22(29)21(18)19)23(30)32-24(2,3)4;1-13(2,3)19-12(18)16-6-7-9(15)5-4-8(14)10(7)11(16)17;1-9(14-4-6-15-7-5-14)10-2-3-11(12)13-8-10;8-6-5-9-7-3-1-2-4-10(6)7/h5-10,15-17,19,27,34H,11-14,18H2,1-4H3,(H,33,35);9-12,17,19H,13-16,18H2,1-8H3,(H,32,33);5-9,14,16H,10-13,15H2,1-4H3,(H,25,26);4-5H,6H2,1-3H3;2-3,8-9H,4-7H2,1H3,(H2,12,13);1-5H
InChIKeyQVJOZJSUXQWKLC-UHFFFAOYSA-N
MW2375.60 g/mol
LogP20.53
Rot. Bonds16
About Tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine
Tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine (PubChem CID 160529742) has the molecular formula C116H141BBrClFIN20O18 and a molecular weight of 2375.60 g/mol. Its IUPAC name is tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine.
Molecular Properties
| Compound Name | Tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine |
|---|---|
| PubChem CID | 160529742 |
| Molecular Formula | C116H141BBrClFIN20O18 |
| Molecular Weight | 2375.60 g/mol |
| Exact Mass | 2372.87 |
| IUPAC Name | tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine |
| SMILES | CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(Br)c2C1=O.CC(c1ccc(N)nc1)N1CCOCC1.CC(c1ccc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)nc1)N1CCOCC1.CC(c1ccc(Nc2ccc(C3=CNC4C=C(F)C=CN34)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)nc1)N1CCOCC1.CC(c1ccc(Nc2cccc3c2C(=O)N(C(=O)OC(C)(C)C)C3)nc1)N1CCOCC1.Ic1cnc2ccccn12 |
| InChI | InChI=1S/C31H35FN6O4.C30H41BN4O6.C24H30N4O4.C13H13BrClNO3.C11H17N3O.C7H5IN2/c1-19(36-11-13-41-14-12-36)20-5-8-26(33-16-20)35-24-7-6-22(25-17-34-27-15-21(32)9-10-37(25)27)23-18-38(29(39)28(23)24)30(40)42-31(2,3)4;1-19(34-13-15-38-16-14-34)20-9-12-24(32-17-20)33-23-11-10-22(31-40-29(5,6)30(7,8)41-31)21-18-35(26(36)25(21)23)27(37)39-28(2,3)4;1-16(27-10-12-31-13-11-27)17-8-9-20(25-14-17)26-19-7-5-6-18-15-28(22(29)21(18)19)23(30)32-24(2,3)4;1-13(2,3)19-12(18)16-6-7-9(15)5-4-8(14)10(7)11(16)17;1-9(14-4-6-15-7-5-14)10-2-3-11(12)13-8-10;8-6-5-9-7-3-1-2-4-10(6)7/h5-10,15-17,19,27,34H,11-14,18H2,1-4H3,(H,33,35);9-12,17,19H,13-16,18H2,1-8H3,(H,32,33);5-9,14,16H,10-13,15H2,1-4H3,(H,25,26);4-5H,6H2,1-3H3;2-3,8-9H,4-7H2,1H3,(H2,12,13);1-5H |
| InChIKey | QVJOZJSUXQWKLC-UHFFFAOYSA-N |
| XLogP | 20.53 |
| TPSA | 401.02 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 159 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2375.60 |
| LogP ≤ 5 | 20.53 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine?
The IUPAC name of Tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine (CID 160529742) is tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine.
What is the SMILES notation for Tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine?
The canonical SMILES for Tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine is CC(C)(C)OC(=O)N1Cc2c(Cl)ccc(Br)c2C1=O.CC(c1ccc(N)nc1)N1CCOCC1.CC(c1ccc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)nc1)N1CCOCC1.CC(c1ccc(Nc2ccc(C3=CNC4C=C(F)C=CN34)c3c2C(=O)N(C(=O)OC(C)(C)C)C3)nc1)N1CCOCC1.CC(c1ccc(Nc2cccc3c2C(=O)N(C(=O)OC(C)(C)C)C3)nc1)N1CCOCC1.Ic1cnc2ccccn12.
What is the InChIKey of Tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine?
The InChIKey is QVJOZJSUXQWKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN6O4.C30H41BN4O6.C24H30N4O4.C13H13BrClNO3.C11H17N3O.C7H5IN2/c1-19(36-11-13-41-14-12-36)20-5-8-26(33-16-20)35-24-7-6-22(25-17-34-27-15-21(32)9-10-37(25)27)23-18-38(29(39)28(23)24)30(40)42-31(2,3)4;1-19(34-13-15-38-16-14-34)20-9-12-24(32-17-20)33-23-11-10-22(31-40-29(5,6)30(7,8)41-31)21-18-35(26(36)25(21)23)27(37)39-28(2,3)4;1-16(27-10-12-31-13-11-27)17-8-9-20(25-14-17)26-19-7-5-6-18-15-28(22(29)21(18)19)23(30)32-24(2,3)4;1-13(2,3)19-12(18)16-6-7-9(15)5-4-8(14)10(7)11(16)17;1-9(14-4-6-15-7-5-14)10-2-3-11(12)13-8-10;8-6-5-9-7-3-1-2-4-10(6)7/h5-10,15-17,19,27,34H,11-14,18H2,1-4H3,(H,33,35);9-12,17,19H,13-16,18H2,1-8H3,(H,32,33);5-9,14,16H,10-13,15H2,1-4H3,(H,25,26);4-5H,6H2,1-3H3;2-3,8-9H,4-7H2,1H3,(H2,12,13);1-5H.
What are the key properties of Tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine?
Tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine has a molecular weight of 2375.60 g/mol, XLogP of 20.53, 16 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-bromo-7-chloro-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 7-(7-fluoro-1,8a-dihydroimidazo[1,2-a]pyridin-3-yl)-4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-1H-isoindole-2-carboxylate;tert-butyl 4-[[5-(1-morpholin-4-ylethyl)-2-pyridinyl]amino]-3-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-isoindole-2-carboxylate;3-iodoimidazo[1,2-a]pyridine;5-(1-morpholin-4-ylethyl)pyridin-2-amine is sourced from PubChem (CID 160529742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160529742 — identifiers, structure, computed properties (public domain)
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