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

C30H29N5O2S — CID 90425213

IUPAC2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
SMILESCCCCc1ncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C30H29N5O2S/c1-2-3-15-26-28(38(31,36)37)18-23(19-33-26)27-17-22-12-9-14-25(21-10-5-4-6-11-21)29(22)30(35-27)34-20-24-13-7-8-16-32-24/h4-14,16-19H,2-3,15,20H2,1H3,(H,34,35)(H2,31,36,37)
InChIKeyMBEHEWYWWHPGAP-UHFFFAOYSA-N
MW523.66 g/mol
LogP5.96
Rot. Bonds9

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

2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide (PubChem CID 90425213) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
PubChem CID90425213
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC Name2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
SMILESCCCCc1ncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)cc1S(N)(=O)=O
InChIInChI=1S/C30H29N5O2S/c1-2-3-15-26-28(38(31,36)37)18-23(19-33-26)27-17-22-12-9-14-25(21-10-5-4-6-11-21)29(22)30(35-27)34-20-24-13-7-8-16-32-24/h4-14,16-19H,2-3,15,20H2,1H3,(H,34,35)(H2,31,36,37)
InChIKeyMBEHEWYWWHPGAP-UHFFFAOYSA-N
XLogP5.96
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.66
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-butyl-5-[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

4-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]benzenesulfonamide
CID 118659367
5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carbonitrile;5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-carboxamide
CID 157179339
6-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyrazine-2-sulfonamide
CID 51029627
N-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
CID 90425098
3-(5-amino-3-pyridinyl)-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-chloro-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;3-[5-(methylsulfonylmethyl)-3-pyridinyl]-8-phenyl-N-(pyridin-2-ylmethyl)isoquinolin-1-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 162233653
5-[1-[(2,3-dichlorophenyl)methylamino]-8-phenylisoquinolin-3-yl]pyridine-3-sulfonamide
CID 118659365
5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyrimidine-2-carboxamide
CID 51030922
2-hydroxy-1-methyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-2H-pyridine-3-sulfonamide
CID 166810814
2-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]-3-pyridinyl]propanamide
CID 51030081
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
5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-carbohydrazide
CID 67055923
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

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The IUPAC name of 2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide (CID 90425213) is 2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The canonical SMILES for 2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide is CCCCc1ncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)cc1S(N)(=O)=O.
What is the InChIKey of 2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The InChIKey is MBEHEWYWWHPGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-2-3-15-26-28(38(31,36)37)18-23(19-33-26)27-17-22-12-9-14-25(21-10-5-4-6-11-21)29(22)30(35-27)34-20-24-13-7-8-16-32-24/h4-14,16-19H,2-3,15,20H2,1H3,(H,34,35)(H2,31,36,37).
What are the key properties of 2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide has a molecular weight of 523.66 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90425213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).