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

C31H31N5O2S — CID 90424646

IUPACN-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
SMILESCc1c(-c2cncc(S(=O)(=O)NC(C)(C)C)c2)nc(NCc2ccccn2)c2c(-c3ccccc3)cccc12
InChIInChI=1S/C31H31N5O2S/c1-21-26-14-10-15-27(22-11-6-5-7-12-22)28(26)30(34-19-24-13-8-9-16-33-24)35-29(21)23-17-25(20-32-18-23)39(37,38)36-31(2,3)4/h5-18,20,36H,19H2,1-4H3,(H,34,35)
InChIKeyKAHIDVIBNMENCL-UHFFFAOYSA-N
MW537.69 g/mol
LogP6.36
Rot. Bonds7

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

N-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide (PubChem CID 90424646) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
PubChem CID90424646
Molecular FormulaC31H31N5O2S
Molecular Weight537.69 g/mol
Exact Mass537.22
IUPAC NameN-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
SMILESCc1c(-c2cncc(S(=O)(=O)NC(C)(C)C)c2)nc(NCc2ccccn2)c2c(-c3ccccc3)cccc12
InChIInChI=1S/C31H31N5O2S/c1-21-26-14-10-15-27(22-11-6-5-7-12-22)28(26)30(34-19-24-13-8-9-16-33-24)35-29(21)23-17-25(20-32-18-23)39(37,38)36-31(2,3)4/h5-18,20,36H,19H2,1-4H3,(H,34,35)
InChIKeyKAHIDVIBNMENCL-UHFFFAOYSA-N
XLogP6.36
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

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

Analyze N-tert-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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The IUPAC name of N-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide (CID 90424646) is N-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide is Cc1c(-c2cncc(S(=O)(=O)NC(C)(C)C)c2)nc(NCc2ccccn2)c2c(-c3ccccc3)cccc12.
What is the InChIKey of N-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The InChIKey is KAHIDVIBNMENCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S/c1-21-26-14-10-15-27(22-11-6-5-7-12-22)28(26)30(34-19-24-13-8-9-16-33-24)35-29(21)23-17-25(20-32-18-23)39(37,38)36-31(2,3)4/h5-18,20,36H,19H2,1-4H3,(H,34,35).
What are the key properties of N-tert-butyl-5-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
N-tert-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, 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-[4-methyl-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90424646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).