3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide

C27H27N5O4S — CID 155518730

IUPAC3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ncccc1-c1ccc(CCC(=O)NCCNS(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C27H27N5O4S/c1-28-27(34)26-23(5-3-14-31-26)20-10-7-19(8-11-20)9-12-25(33)30-16-17-32-37(35,36)24-6-2-4-21-18-29-15-13-22(21)24/h2-8,10-11,13-15,18,32H,9,12,16-17H2,1H3,(H,28,34)(H,30,33)
InChIKeyXFOSJPXJAOTWHD-UHFFFAOYSA-N
MW517.61 g/mol
LogP2.68
Rot. Bonds10

About 3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide

3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide (PubChem CID 155518730) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide
PubChem CID155518730
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC Name3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ncccc1-c1ccc(CCC(=O)NCCNS(=O)(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C27H27N5O4S/c1-28-27(34)26-23(5-3-14-31-26)20-10-7-19(8-11-20)9-12-25(33)30-16-17-32-37(35,36)24-6-2-4-21-18-29-15-13-22(21)24/h2-8,10-11,13-15,18,32H,9,12,16-17H2,1H3,(H,28,34)(H,30,33)
InChIKeyXFOSJPXJAOTWHD-UHFFFAOYSA-N
XLogP2.68
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 52.68
H-Bond Donors ≤ 53
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 3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide (CID 155518730) is 3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ncccc1-c1ccc(CCC(=O)NCCNS(=O)(=O)c2cccc3cnccc23)cc1.
What is the InChIKey of 3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide?
The InChIKey is XFOSJPXJAOTWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-28-27(34)26-23(5-3-14-31-26)20-10-7-19(8-11-20)9-12-25(33)30-16-17-32-37(35,36)24-6-2-4-21-18-29-15-13-22(21)24/h2-8,10-11,13-15,18,32H,9,12,16-17H2,1H3,(H,28,34)(H,30,33).
What are the key properties of 3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide?
3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide has a molecular weight of 517.61 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-3-oxopropyl]phenyl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 155518730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).