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

C31H31N5O2S — CID 90425098

IUPACN-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
SMILESCCCCNS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3c2C)c1
InChIInChI=1S/C31H31N5O2S/c1-3-4-17-35-39(37,38)26-18-24(19-32-21-26)30-22(2)27-14-10-15-28(23-11-6-5-7-12-23)29(27)31(36-30)34-20-25-13-8-9-16-33-25/h5-16,18-19,21,35H,3-4,17,20H2,1-2H3,(H,34,36)
InChIKeyHJDOLYBZBXFRRD-UHFFFAOYSA-N
MW537.69 g/mol
LogP6.36
Rot. Bonds10

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

N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide (PubChem CID 90425098) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
PubChem CID90425098
Molecular FormulaC31H31N5O2S
Molecular Weight537.69 g/mol
Exact Mass537.22
IUPAC NameN-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
SMILESCCCCNS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3c2C)c1
InChIInChI=1S/C31H31N5O2S/c1-3-4-17-35-39(37,38)26-18-24(19-32-21-26)30-22(2)27-14-10-15-28(23-11-6-5-7-12-23)29(27)31(36-30)34-20-25-13-8-9-16-33-25/h5-16,18-19,21,35H,3-4,17,20H2,1-2H3,(H,34,36)
InChIKeyHJDOLYBZBXFRRD-UHFFFAOYSA-N
XLogP6.36
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
N-benzyl-4-(5-methylsulfonyl-3-pyridinyl)-8-phenylphthalazin-1-amine;5-[4-[(2-methylphenyl)methylamino]-5-phenylphthalazin-1-yl]pyridine-3-sulfonamide;4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
CID 160673588
4-(5-methyl-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine
CID 144706411
2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
CID 90425213
5-(4-amino-5-phenylquinazolin-2-yl)-N-tert-butylpyridine-3-sulfonamide;N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;2-(chloromethyl)pyridine;hydrochloride
CID 162252305
azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide
CID 161382134
4-[5-(1-aminoethenyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
CID 118679911
N-[4-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]phenyl]methanesulfonamide
CID 118659283
2-[5-(aminomethyl)-3-pyridinyl]-5-phenyl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;N-[[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]methyl]methanesulfonamide
CID 159681048
4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide
CID 118659367
N-(2,3-dihydroxypropyl)-5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide
CID 90423672
5-[1-(benzylamino)-3-chloro-8-phenylisoquinolin-4-yl]pyridine-3-sulfonamide
CID 118659301

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The IUPAC name of N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide (CID 90425098) is N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide is CCCCNS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3c2C)c1.
What is the InChIKey of N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The InChIKey is HJDOLYBZBXFRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-3-4-17-35-39(37,38)26-18-24(19-32-21-26)30-22(2)27-14-10-15-28(23-11-6-5-7-12-23)29(27)31(36-30)34-20-25-13-8-9-16-33-25/h5-16,18-19,21,35H,3-4,17,20H2,1-2H3,(H,34,36).
What are the key properties of N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
N-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 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90425098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).