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

C30H28ClN5O2S — CID 90425276

IUPACN-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C30H28ClN5O2S/c1-30(2,3)36-39(37,38)23-16-21(17-32-19-23)26-25-14-9-13-24(20-10-5-4-6-11-20)27(25)29(35-28(26)31)34-18-22-12-7-8-15-33-22/h4-17,19,36H,18H2,1-3H3,(H,34,35)
InChIKeyHTKVENXIALFYNA-UHFFFAOYSA-N
MW558.11 g/mol
LogP6.70
Rot. Bonds7

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

N-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide (PubChem CID 90425276) has the molecular formula C30H28ClN5O2S and a molecular weight of 558.11 g/mol. Its IUPAC name is N-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
PubChem CID90425276
Molecular FormulaC30H28ClN5O2S
Molecular Weight558.11 g/mol
Exact Mass557.17
IUPAC NameN-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1cncc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C30H28ClN5O2S/c1-30(2,3)36-39(37,38)23-16-21(17-32-19-23)26-25-14-9-13-24(20-10-5-4-6-11-20)27(25)29(35-28(26)31)34-18-22-12-7-8-15-33-22/h4-17,19,36H,18H2,1-3H3,(H,34,35)
InChIKeyHTKVENXIALFYNA-UHFFFAOYSA-N
XLogP6.70
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.11
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The IUPAC name of N-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide (CID 90425276) is N-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide is CC(C)(C)NS(=O)(=O)c1cncc(-c2c(Cl)nc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of N-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
The InChIKey is HTKVENXIALFYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O2S/c1-30(2,3)36-39(37,38)23-16-21(17-32-19-23)26-25-14-9-13-24(20-10-5-4-6-11-20)27(25)29(35-28(26)31)34-18-22-12-7-8-15-33-22/h4-17,19,36H,18H2,1-3H3,(H,34,35).
What are the key properties of N-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide?
N-tert-butyl-5-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide has a molecular weight of 558.11 g/mol, XLogP of 6.70, 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-[3-chloro-8-phenyl-1-(pyridin-2-ylmethylamino)isoquinolin-4-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90425276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).