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

C31H31N5O2S — CID 90425097

IUPAC2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
SMILESCCCCc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3c2C)cc1S(N)(=O)=O
InChIInChI=1S/C31H31N5O2S/c1-3-4-16-27-28(39(32,37)38)18-23(19-34-27)30-21(2)25-14-10-15-26(22-11-6-5-7-12-22)29(25)31(36-30)35-20-24-13-8-9-17-33-24/h5-15,17-19H,3-4,16,20H2,1-2H3,(H,35,36)(H2,32,37,38)
InChIKeyFZGDYKXRHGXOBZ-UHFFFAOYSA-N
MW537.69 g/mol
LogP6.27
Rot. Bonds9

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

2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide (PubChem CID 90425097) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
PubChem CID90425097
Molecular FormulaC31H31N5O2S
Molecular Weight537.69 g/mol
Exact Mass537.22
IUPAC Name2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
SMILESCCCCc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3c2C)cc1S(N)(=O)=O
InChIInChI=1S/C31H31N5O2S/c1-3-4-16-27-28(39(32,37)38)18-23(19-34-27)30-21(2)25-14-10-15-26(22-11-6-5-7-12-22)29(25)31(36-30)35-20-24-13-8-9-17-33-24/h5-15,17-19H,3-4,16,20H2,1-2H3,(H,35,36)(H2,32,37,38)
InChIKeyFZGDYKXRHGXOBZ-UHFFFAOYSA-N
XLogP6.27
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide (CID 90425097) is 2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide is CCCCc1ncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3c2C)cc1S(N)(=O)=O.
What is the InChIKey of 2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The InChIKey is FZGDYKXRHGXOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-3-4-16-27-28(39(32,37)38)18-23(19-34-27)30-21(2)25-14-10-15-26(22-11-6-5-7-12-22)29(25)31(36-30)35-20-24-13-8-9-17-33-24/h5-15,17-19H,3-4,16,20H2,1-2H3,(H,35,36)(H2,32,37,38).
What are the key properties of 2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide has a molecular weight of 537.69 g/mol, XLogP of 6.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90425097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).