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

C30H29N5O2S — CID 90425214

IUPACN-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
SMILESCCCCNS(=O)(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1
InChIInChI=1S/C30H29N5O2S/c1-2-3-16-34-38(36,37)26-17-24(19-31-21-26)28-18-23-12-9-14-27(22-10-5-4-6-11-22)29(23)30(35-28)33-20-25-13-7-8-15-32-25/h4-15,17-19,21,34H,2-3,16,20H2,1H3,(H,33,35)
InChIKeyQISBUHNEMYXDAS-UHFFFAOYSA-N
MW523.66 g/mol
LogP6.05
Rot. Bonds10

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

N-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide (PubChem CID 90425214) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is N-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
PubChem CID90425214
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC NameN-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide
SMILESCCCCNS(=O)(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1
InChIInChI=1S/C30H29N5O2S/c1-2-3-16-34-38(36,37)26-17-24(19-31-21-26)28-18-23-12-9-14-27(22-10-5-4-6-11-22)29(23)30(35-28)33-20-25-13-7-8-15-32-25/h4-15,17-19,21,34H,2-3,16,20H2,1H3,(H,33,35)
InChIKeyQISBUHNEMYXDAS-UHFFFAOYSA-N
XLogP6.05
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

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

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The IUPAC name of N-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide (CID 90425214) is N-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide is CCCCNS(=O)(=O)c1cncc(-c2cc3cccc(-c4ccccc4)c3c(NCc3ccccn3)n2)c1.
What is the InChIKey of N-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
The InChIKey is QISBUHNEMYXDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c1-2-3-16-34-38(36,37)26-17-24(19-31-21-26)28-18-23-12-9-14-27(22-10-5-4-6-11-22)29(23)30(35-28)33-20-25-13-7-8-15-32-25/h4-15,17-19,21,34H,2-3,16,20H2,1H3,(H,33,35).
What are the key properties of N-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide?
N-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 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-3-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90425214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).