10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one
C100H91ClN10O12 — CID 158916311
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one
SMILESCOc1ccc(C23Cc4ccccc4C(=O)N2CCN3C(=O)NCc2ccccc2)cc1.COc1ccc(C23Cc4ccccc4C(=O)N2CCN3C(=O)c2cccnc2)cc1.COc1ccc(C23Cc4ccccc4C(=O)N2CCN3C(=O)c2ccoc2)cc1.O=C(CCCc1ccccc1)N1CCN2C(=O)c3ccccc3CC12c1ccc(Cl)cc1
InChIInChI=1S/C27H25ClN2O2.C26H25N3O3.C24H21N3O3.C23H20N2O4/c28-23-15-13-22(14-16-23)27-19-21-10-4-5-11-24(21)26(32)30(27)18-17-29(27)25(31)12-6-9-20-7-2-1-3-8-20;1-32-22-13-11-21(12-14-22)26-17-20-9-5-6-10-23(20)24(30)28(26)15-16-29(26)25(31)27-18-19-7-3-2-4-8-19;1-30-20-10-8-19(9-11-20)24-15-17-5-2-3-7-21(17)23(29)27(24)14-13-26(24)22(28)18-6-4-12-25-16-18;1-28-19-8-6-18(7-9-19)23-14-16-4-2-3-5-20(16)22(27)25(23)12-11-24(23)21(26)17-10-13-29-15-17/h1-5,7-8,10-11,13-16H,6,9,12,17-19H2;2-14H,15-18H2,1H3,(H,27,31);2-12,16H,13-15H2,1H3;2-10,13,15H,11-12,14H2,1H3
InChIKeyJHGRNPPHEBNGDZ-UHFFFAOYSA-N
MW1660.34 g/mol
LogP15.22
Rot. Bonds15
About 10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one
10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one (PubChem CID 158916311) has the molecular formula C100H91ClN10O12 and a molecular weight of 1660.34 g/mol. Its IUPAC name is 10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one.
Molecular Properties
| Compound Name | 10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one |
|---|---|
| PubChem CID | 158916311 |
| Molecular Formula | C100H91ClN10O12 |
| Molecular Weight | 1660.34 g/mol |
| Exact Mass | 1658.65 |
| IUPAC Name | 10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one |
| SMILES | COc1ccc(C23Cc4ccccc4C(=O)N2CCN3C(=O)NCc2ccccc2)cc1.COc1ccc(C23Cc4ccccc4C(=O)N2CCN3C(=O)c2cccnc2)cc1.COc1ccc(C23Cc4ccccc4C(=O)N2CCN3C(=O)c2ccoc2)cc1.O=C(CCCc1ccccc1)N1CCN2C(=O)c3ccccc3CC12c1ccc(Cl)cc1 |
| InChI | InChI=1S/C27H25ClN2O2.C26H25N3O3.C24H21N3O3.C23H20N2O4/c28-23-15-13-22(14-16-23)27-19-21-10-4-5-11-24(21)26(32)30(27)18-17-29(27)25(31)12-6-9-20-7-2-1-3-8-20;1-32-22-13-11-21(12-14-22)26-17-20-9-5-6-10-23(20)24(30)28(26)15-16-29(26)25(31)27-18-19-7-3-2-4-8-19;1-30-20-10-8-19(9-11-20)24-15-17-5-2-3-7-21(17)23(29)27(24)14-13-26(24)22(28)18-6-4-12-25-16-18;1-28-19-8-6-18(7-9-19)23-14-16-4-2-3-5-20(16)22(27)25(23)12-11-24(23)21(26)17-10-13-29-15-17/h1-5,7-8,10-11,13-16H,6,9,12,17-19H2;2-14H,15-18H2,1H3,(H,27,31);2-12,16H,13-15H2,1H3;2-10,13,15H,11-12,14H2,1H3 |
| InChIKey | JHGRNPPHEBNGDZ-UHFFFAOYSA-N |
| XLogP | 15.22 |
| TPSA | 228.23 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1660.34 |
| LogP ≤ 5 | 15.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one?
The IUPAC name of 10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one (CID 158916311) is 10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one.
What is the SMILES notation for 10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one?
The canonical SMILES for 10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one is COc1ccc(C23Cc4ccccc4C(=O)N2CCN3C(=O)NCc2ccccc2)cc1.COc1ccc(C23Cc4ccccc4C(=O)N2CCN3C(=O)c2cccnc2)cc1.COc1ccc(C23Cc4ccccc4C(=O)N2CCN3C(=O)c2ccoc2)cc1.O=C(CCCc1ccccc1)N1CCN2C(=O)c3ccccc3CC12c1ccc(Cl)cc1.
What is the InChIKey of 10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one?
The InChIKey is JHGRNPPHEBNGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2.C26H25N3O3.C24H21N3O3.C23H20N2O4/c28-23-15-13-22(14-16-23)27-19-21-10-4-5-11-24(21)26(32)30(27)18-17-29(27)25(31)12-6-9-20-7-2-1-3-8-20;1-32-22-13-11-21(12-14-22)26-17-20-9-5-6-10-23(20)24(30)28(26)15-16-29(26)25(31)27-18-19-7-3-2-4-8-19;1-30-20-10-8-19(9-11-20)24-15-17-5-2-3-7-21(17)23(29)27(24)14-13-26(24)22(28)18-6-4-12-25-16-18;1-28-19-8-6-18(7-9-19)23-14-16-4-2-3-5-20(16)22(27)25(23)12-11-24(23)21(26)17-10-13-29-15-17/h1-5,7-8,10-11,13-16H,6,9,12,17-19H2;2-14H,15-18H2,1H3,(H,27,31);2-12,16H,13-15H2,1H3;2-10,13,15H,11-12,14H2,1H3.
What are the key properties of 10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one?
10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one has a molecular weight of 1660.34 g/mol, XLogP of 15.22, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-(4-chlorophenyl)-1-(4-phenylbutanoyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;10a-(4-methoxyphenyl)-1-(pyridine-3-carbonyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one;N-benzyl-10a-(4-methoxyphenyl)-5-oxo-3,10-dihydro-2H-imidazo[1,2-b]isoquinoline-1-carboxamide;1-(furan-3-carbonyl)-10a-(4-methoxyphenyl)-3,10-dihydro-2H-imidazo[1,2-b]isoquinolin-5-one is sourced from PubChem (CID 158916311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158916311 — identifiers, structure, computed properties (public domain)
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