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

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 NameN-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 CID158818478
Molecular FormulaC56H50N10O4S2
Molecular Weight991.22 g/mol
Exact Mass990.35
IUPAC NameN-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
XLogP10.67
TPSA207.73 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.22
LogP ≤ 510.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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).