N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
C56H50N10O4S2 — CID 158818478
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2cnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.NS(=O)(=O)c1cncc(-c2cnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C30H29N5O2S.C26H21N5O2S/c1-30(2,3)35-38(36,37)24-16-22(17-31-19-24)27-20-34-29(33-18-23-12-7-8-15-32-23)28-25(13-9-14-26(27)28)21-10-5-4-6-11-21;27-34(32,33)21-13-19(14-28-16-21)24-17-31-26(30-15-20-9-4-5-12-29-20)25-22(10-6-11-23(24)25)18-7-2-1-3-8-18/h4-17,19-20,35H,18H2,1-3H3,(H,33,34);1-14,16-17H,15H2,(H,30,31)(H2,27,32,33)
InChIKeyIVOKYDUBEPZCAX-UHFFFAOYSA-N
MW991.22 g/mol
LogP10.67
Rot. Bonds13
About N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide (PubChem CID 158818478) has the molecular formula C56H50N10O4S2 and a molecular weight of 991.22 g/mol. Its IUPAC name is N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide.
Molecular Properties
| Compound Name | N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide |
|---|---|
| PubChem CID | 158818478 |
| Molecular Formula | C56H50N10O4S2 |
| Molecular Weight | 991.22 g/mol |
| Exact Mass | 990.35 |
| IUPAC Name | N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide |
| SMILES | CC(C)(C)NS(=O)(=O)c1cncc(-c2cnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.NS(=O)(=O)c1cncc(-c2cnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1 |
| InChI | InChI=1S/C30H29N5O2S.C26H21N5O2S/c1-30(2,3)35-38(36,37)24-16-22(17-31-19-24)27-20-34-29(33-18-23-12-7-8-15-32-23)28-25(13-9-14-26(27)28)21-10-5-4-6-11-21;27-34(32,33)21-13-19(14-28-16-21)24-17-31-26(30-15-20-9-4-5-12-29-20)25-22(10-6-11-23(24)25)18-7-2-1-3-8-18/h4-17,19-20,35H,18H2,1-3H3,(H,33,34);1-14,16-17H,15H2,(H,30,31)(H2,27,32,33) |
| InChIKey | IVOKYDUBEPZCAX-UHFFFAOYSA-N |
| XLogP | 10.67 |
| TPSA | 207.73 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 72 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 991.22 |
| LogP ≤ 5 | 10.67 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Frequently Asked Questions
What is the IUPAC name of N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The IUPAC name of N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide (CID 158818478) is N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide is CC(C)(C)NS(=O)(=O)c1cncc(-c2cnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.NS(=O)(=O)c1cncc(-c2cnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The InChIKey is IVOKYDUBEPZCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S.C26H21N5O2S/c1-30(2,3)35-38(36,37)24-16-22(17-31-19-24)27-20-34-29(33-18-23-12-7-8-15-32-23)28-25(13-9-14-26(27)28)21-10-5-4-6-11-21;27-34(32,33)21-13-19(14-28-16-21)24-17-31-26(30-15-20-9-4-5-12-29-20)25-22(10-6-11-23(24)25)18-7-2-1-3-8-18/h4-17,19-20,35H,18H2,1-3H3,(H,33,34);1-14,16-17H,15H2,(H,30,31)(H2,27,32,33).
What are the key properties of N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide has a molecular weight of 991.22 g/mol, XLogP of 10.67, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 158818478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158818478 — identifiers, structure, computed properties (public domain)
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