N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
C119H97ClN22O9 — CID 159880300
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCOc1cncc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)c1.Cc1ccc(-n2c([C@H](C)NC(=O)c3cncc4cccnc34)cc3cccc(Cl)c3c2=O)cc1.Cc1cncc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)c1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(-c3cccnc3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C31H26N6O3.C31H26N6O2.C30H24N6O2.C27H21ClN4O2/c1-19(34-30(38)27-20(2)35-36-14-8-13-33-29(27)36)26-16-21-9-7-12-25(22-15-24(40-3)18-32-17-22)28(21)31(39)37(26)23-10-5-4-6-11-23;1-19-15-23(18-32-17-19)25-12-7-9-22-16-26(37(31(39)28(22)25)24-10-5-4-6-11-24)20(2)34-30(38)27-21(3)35-36-14-8-13-33-29(27)36;1-19(33-29(37)26-20(2)34-35-16-8-15-32-28(26)35)25-17-21-9-6-13-24(22-10-7-14-31-18-22)27(21)30(38)36(25)23-11-4-3-5-12-23;1-16-8-10-20(11-9-16)32-23(13-18-5-3-7-22(28)24(18)27(32)34)17(2)31-26(33)21-15-29-14-19-6-4-12-30-25(19)21/h4-19H,1-3H3,(H,34,38);4-18,20H,1-3H3,(H,34,38);3-19H,1-2H3,(H,33,37);3-15,17H,1-2H3,(H,31,33)/t19-;20-;19-;17-/m0000/s1
InChIKeyNTLAZIXIXDUCGT-BKSDMQRLSA-N
MW2014.68 g/mol
LogP20.39
Rot. Bonds20
About N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 159880300) has the molecular formula C119H97ClN22O9 and a molecular weight of 2014.68 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
Molecular Properties
| Compound Name | N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
|---|---|
| PubChem CID | 159880300 |
| Molecular Formula | C119H97ClN22O9 |
| Molecular Weight | 2014.68 g/mol |
| Exact Mass | 2012.75 |
| IUPAC Name | N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide |
| SMILES | COc1cncc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)c1.Cc1ccc(-n2c([C@H](C)NC(=O)c3cncc4cccnc34)cc3cccc(Cl)c3c2=O)cc1.Cc1cncc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)c1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(-c3cccnc3)c2c(=O)n1-c1ccccc1 |
| InChI | InChI=1S/C31H26N6O3.C31H26N6O2.C30H24N6O2.C27H21ClN4O2/c1-19(34-30(38)27-20(2)35-36-14-8-13-33-29(27)36)26-16-21-9-7-12-25(22-15-24(40-3)18-32-17-22)28(21)31(39)37(26)23-10-5-4-6-11-23;1-19-15-23(18-32-17-19)25-12-7-9-22-16-26(37(31(39)28(22)25)24-10-5-4-6-11-24)20(2)34-30(38)27-21(3)35-36-14-8-13-33-29(27)36;1-19(33-29(37)26-20(2)34-35-16-8-15-32-28(26)35)25-17-21-9-6-13-24(22-10-7-14-31-18-22)27(21)30(38)36(25)23-11-4-3-5-12-23;1-16-8-10-20(11-9-16)32-23(13-18-5-3-7-22(28)24(18)27(32)34)17(2)31-26(33)21-15-29-14-19-6-4-12-30-25(19)21/h4-19H,1-3H3,(H,34,38);4-18,20H,1-3H3,(H,34,38);3-19H,1-2H3,(H,33,37);3-15,17H,1-2H3,(H,31,33)/t19-;20-;19-;17-/m0000/s1 |
| InChIKey | NTLAZIXIXDUCGT-BKSDMQRLSA-N |
| XLogP | 20.39 |
| TPSA | 368.65 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 151 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2014.68 |
| LogP ≤ 5 | 20.39 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 159880300) is N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1cncc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)c1.Cc1ccc(-n2c([C@H](C)NC(=O)c3cncc4cccnc34)cc3cccc(Cl)c3c2=O)cc1.Cc1cncc(-c2cccc3cc([C@H](C)NC(=O)c4c(C)nn5cccnc45)n(-c4ccccc4)c(=O)c23)c1.Cc1nn2cccnc2c1C(=O)N[C@@H](C)c1cc2cccc(-c3cccnc3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is NTLAZIXIXDUCGT-BKSDMQRLSA-N. The full InChI is InChI=1S/C31H26N6O3.C31H26N6O2.C30H24N6O2.C27H21ClN4O2/c1-19(34-30(38)27-20(2)35-36-14-8-13-33-29(27)36)26-16-21-9-7-12-25(22-15-24(40-3)18-32-17-22)28(21)31(39)37(26)23-10-5-4-6-11-23;1-19-15-23(18-32-17-19)25-12-7-9-22-16-26(37(31(39)28(22)25)24-10-5-4-6-11-24)20(2)34-30(38)27-21(3)35-36-14-8-13-33-29(27)36;1-19(33-29(37)26-20(2)34-35-16-8-15-32-28(26)35)25-17-21-9-6-13-24(22-10-7-14-31-18-22)27(21)30(38)36(25)23-11-4-3-5-12-23;1-16-8-10-20(11-9-16)32-23(13-18-5-3-7-22(28)24(18)27(32)34)17(2)31-26(33)21-15-29-14-19-6-4-12-30-25(19)21/h4-19H,1-3H3,(H,34,38);4-18,20H,1-3H3,(H,34,38);3-19H,1-2H3,(H,33,37);3-15,17H,1-2H3,(H,31,33)/t19-;20-;19-;17-/m0000/s1.
What are the key properties of N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 2014.68 g/mol, XLogP of 20.39, 20 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-2-(4-methylphenyl)-1-oxoisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide;N-[(1S)-1-[8-(5-methoxy-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-(5-methyl-3-pyridinyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-(1-oxo-2-phenyl-8-pyridin-3-ylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 159880300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159880300 — identifiers, structure, computed properties (public domain)
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