3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine
C128H108FN29O2 — CID 158764505
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine
SMILESC=C1CCC(C)N1c1nccc2cc(NC3=NCc4cccnc43)ccc12.C=C1CCCN1c1nccc2cc(NC3=NCc4cccnc43)ccc12.CC1=NOCC1(C)c1nccc2cc(Cc3[nH]nc4cccnc34)ccc12.CCc1ccc(F)c2cc(Nc3n[nH]c4cccnc34)ccc12.Cc1ccc(Oc2nccc3cc(NC4=NCc5cccnc54)ccc23)cc1.c1cnc2c(c1)CN=C2Nc1ccc2c(-n3ccc4ccncc43)nccc2c1
InChIInChI=1S/C23H16N6.C23H18N4O.C22H21N5.C21H19N5O.C21H19N5.C18H15FN4/c1-2-17-13-27-22(21(17)25-8-1)28-18-3-4-19-16(12-18)6-10-26-23(19)29-11-7-15-5-9-24-14-20(15)29;1-15-4-7-19(8-5-15)28-23-20-9-6-18(13-16(20)10-12-25-23)27-22-21-17(14-26-22)3-2-11-24-21;1-14-5-6-15(2)27(14)22-19-8-7-18(12-16(19)9-11-24-22)26-21-20-17(13-25-21)4-3-10-23-20;1-13-21(2,12-27-26-13)20-16-6-5-14(10-15(16)7-9-23-20)11-18-19-17(24-25-18)4-3-8-22-19;1-14-4-3-11-26(14)21-18-7-6-17(12-15(18)8-10-23-21)25-20-19-16(13-24-20)5-2-9-22-19;1-2-11-5-8-15(19)14-10-12(6-7-13(11)14)21-18-17-16(22-23-18)4-3-9-20-17/h1-12,14H,13H2,(H,27,28);2-13H,14H2,1H3,(H,26,27);3-4,7-12,15H,1,5-6,13H2,2H3,(H,25,26);3-10H,11-12H2,1-2H3,(H,24,25);2,5-10,12H,1,3-4,11,13H2,(H,24,25);3-10H,2H2,1H3,(H2,21,22,23)
InChIKeyIPBXDKUODWIXIP-UHFFFAOYSA-N
MW2103.47 g/mol
LogP26.38
Rot. Bonds15
About 3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine
3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine (PubChem CID 158764505) has the molecular formula C128H108FN29O2 and a molecular weight of 2103.47 g/mol. Its IUPAC name is 3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine.
Molecular Properties
| Compound Name | 3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine |
|---|---|
| PubChem CID | 158764505 |
| Molecular Formula | C128H108FN29O2 |
| Molecular Weight | 2103.47 g/mol |
| Exact Mass | 2101.92 |
| IUPAC Name | 3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine |
| SMILES | C=C1CCC(C)N1c1nccc2cc(NC3=NCc4cccnc43)ccc12.C=C1CCCN1c1nccc2cc(NC3=NCc4cccnc43)ccc12.CC1=NOCC1(C)c1nccc2cc(Cc3[nH]nc4cccnc34)ccc12.CCc1ccc(F)c2cc(Nc3n[nH]c4cccnc34)ccc12.Cc1ccc(Oc2nccc3cc(NC4=NCc5cccnc54)ccc23)cc1.c1cnc2c(c1)CN=C2Nc1ccc2c(-n3ccc4ccncc43)nccc2c1 |
| InChI | InChI=1S/C23H16N6.C23H18N4O.C22H21N5.C21H19N5O.C21H19N5.C18H15FN4/c1-2-17-13-27-22(21(17)25-8-1)28-18-3-4-19-16(12-18)6-10-26-23(19)29-11-7-15-5-9-24-14-20(15)29;1-15-4-7-19(8-5-15)28-23-20-9-6-18(13-16(20)10-12-25-23)27-22-21-17(14-26-22)3-2-11-24-21;1-14-5-6-15(2)27(14)22-19-8-7-18(12-16(19)9-11-24-22)26-21-20-17(13-25-21)4-3-10-23-20;1-13-21(2,12-27-26-13)20-16-6-5-14(10-15(16)7-9-23-20)11-18-19-17(24-25-18)4-3-8-22-19;1-14-4-3-11-26(14)21-18-7-6-17(12-15(18)8-10-23-21)25-20-19-16(13-24-20)5-2-9-22-19;1-2-11-5-8-15(19)14-10-12(6-7-13(11)14)21-18-17-16(22-23-18)4-3-9-20-17/h1-12,14H,13H2,(H,27,28);2-13H,14H2,1H3,(H,26,27);3-4,7-12,15H,1,5-6,13H2,2H3,(H,25,26);3-10H,11-12H2,1-2H3,(H,24,25);2,5-10,12H,1,3-4,11,13H2,(H,24,25);3-10H,2H2,1H3,(H2,21,22,23) |
| InChIKey | IPBXDKUODWIXIP-UHFFFAOYSA-N |
| XLogP | 26.38 |
| TPSA | 363.86 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 160 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2103.47 |
| LogP ≤ 5 | 26.38 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 29 |
Frequently Asked Questions
What is the IUPAC name of 3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine?
The IUPAC name of 3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine (CID 158764505) is 3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine.
What is the SMILES notation for 3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine?
The canonical SMILES for 3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine is C=C1CCC(C)N1c1nccc2cc(NC3=NCc4cccnc43)ccc12.C=C1CCCN1c1nccc2cc(NC3=NCc4cccnc43)ccc12.CC1=NOCC1(C)c1nccc2cc(Cc3[nH]nc4cccnc34)ccc12.CCc1ccc(F)c2cc(Nc3n[nH]c4cccnc34)ccc12.Cc1ccc(Oc2nccc3cc(NC4=NCc5cccnc54)ccc23)cc1.c1cnc2c(c1)CN=C2Nc1ccc2c(-n3ccc4ccncc43)nccc2c1.
What is the InChIKey of 3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine?
The InChIKey is IPBXDKUODWIXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6.C23H18N4O.C22H21N5.C21H19N5O.C21H19N5.C18H15FN4/c1-2-17-13-27-22(21(17)25-8-1)28-18-3-4-19-16(12-18)6-10-26-23(19)29-11-7-15-5-9-24-14-20(15)29;1-15-4-7-19(8-5-15)28-23-20-9-6-18(13-16(20)10-12-25-23)27-22-21-17(14-26-22)3-2-11-24-21;1-14-5-6-15(2)27(14)22-19-8-7-18(12-16(19)9-11-24-22)26-21-20-17(13-25-21)4-3-10-23-20;1-13-21(2,12-27-26-13)20-16-6-5-14(10-15(16)7-9-23-20)11-18-19-17(24-25-18)4-3-8-22-19;1-14-4-3-11-26(14)21-18-7-6-17(12-15(18)8-10-23-21)25-20-19-16(13-24-20)5-2-9-22-19;1-2-11-5-8-15(19)14-10-12(6-7-13(11)14)21-18-17-16(22-23-18)4-3-9-20-17/h1-12,14H,13H2,(H,27,28);2-13H,14H2,1H3,(H,26,27);3-4,7-12,15H,1,5-6,13H2,2H3,(H,25,26);3-10H,11-12H2,1-2H3,(H,24,25);2,5-10,12H,1,3-4,11,13H2,(H,24,25);3-10H,2H2,1H3,(H2,21,22,23).
What are the key properties of 3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine?
3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine has a molecular weight of 2103.47 g/mol, XLogP of 26.38, 15 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-4-[6-(2H-pyrazolo[4,3-b]pyridin-3-ylmethyl)isoquinolin-1-yl]-5H-1,2-oxazole;N-(5-ethyl-8-fluoronaphthalen-2-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine;1-(2-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(2-methyl-5-methylidenepyrrolidin-1-yl)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;1-(4-methylphenoxy)-N-(5H-pyrrolo[3,4-b]pyridin-7-yl)isoquinolin-6-amine;N-(5H-pyrrolo[3,4-b]pyridin-7-yl)-1-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-6-amine is sourced from PubChem (CID 158764505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158764505 — identifiers, structure, computed properties (public domain)
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