N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide

C30H29N5O2S — CID 90424541

IUPACN-tert-butyl-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
InChIInChI=1S/C30H29N5O2S/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/h4-17,19-20,35H,18H2,1-3H3,(H,33,34)
InChIKeyHYTVFRWEWMJVPD-UHFFFAOYSA-N
MW523.66 g/mol
LogP6.05
Rot. Bonds7

About N-tert-butyl-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 (PubChem CID 90424541) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-tert-butyl-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
PubChem CID90424541
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC NameN-tert-butyl-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
InChIInChI=1S/C30H29N5O2S/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/h4-17,19-20,35H,18H2,1-3H3,(H,33,34)
InChIKeyHYTVFRWEWMJVPD-UHFFFAOYSA-N
XLogP6.05
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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?
The IUPAC name of N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide (CID 90424541) is N-tert-butyl-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?
The canonical SMILES for N-tert-butyl-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.
What is the InChIKey of N-tert-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The InChIKey is HYTVFRWEWMJVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/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/h4-17,19-20,35H,18H2,1-3H3,(H,33,34).
What are the key properties of N-tert-butyl-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 has a molecular weight of 523.66 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 90424541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).