[4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate

C38H37N5O5S2 — CID 142631967

IUPAC[4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
SMILESO=S(=O)(NC(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)CN1CCCN(c2ccccc2)CC1)c1cccc2cnccc12
InChIInChI=1S/C38H37N5O5S2/c44-49(45,37-11-4-7-30-26-39-19-17-35(30)37)41-32(28-42-21-6-22-43(24-23-42)33-9-2-1-3-10-33)25-29-13-15-34(16-14-29)48-50(46,47)38-12-5-8-31-27-40-20-18-36(31)38/h1-5,7-20,26-27,32,41H,6,21-25,28H2
InChIKeyKDSKRDGGSVKXRJ-UHFFFAOYSA-N
MW707.88 g/mol
LogP5.65
Rot. Bonds11

About [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate

[4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 142631967) has the molecular formula C38H37N5O5S2 and a molecular weight of 707.88 g/mol. Its IUPAC name is [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
PubChem CID142631967
Molecular FormulaC38H37N5O5S2
Molecular Weight707.88 g/mol
Exact Mass707.22
IUPAC Name[4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
SMILESO=S(=O)(NC(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)CN1CCCN(c2ccccc2)CC1)c1cccc2cnccc12
InChIInChI=1S/C38H37N5O5S2/c44-49(45,37-11-4-7-30-26-39-19-17-35(30)37)41-32(28-42-21-6-22-43(24-23-42)33-9-2-1-3-10-33)25-29-13-15-34(16-14-29)48-50(46,47)38-12-5-8-31-27-40-20-18-36(31)38/h1-5,7-20,26-27,32,41H,6,21-25,28H2
InChIKeyKDSKRDGGSVKXRJ-UHFFFAOYSA-N
XLogP5.65
TPSA121.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.88
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate with MolForge

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Related Compounds

[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 3838
[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 19796283
7-amino-8-ethyl-2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;[4-[(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 160742014
[4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 71466012
N-(1-phenylpiperidin-4-yl)isoquinoline-5-sulfonamide
CID 126775893
[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
CID 11125213
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
CID 16748632
[4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate
CID 144649079
N-(1-bromobutan-2-yl)isoquinoline-5-sulfonamide
CID 113271950
N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(2-phenylacetyl)piperazin-1-yl]propan-2-yl]isoquinoline-5-sulfonamide
CID 67860207
2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid
CID 51049475
N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
CID 67829759

Frequently Asked Questions

What is the IUPAC name of [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate (CID 142631967) is [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate is O=S(=O)(NC(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)CN1CCCN(c2ccccc2)CC1)c1cccc2cnccc12.
What is the InChIKey of [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is KDSKRDGGSVKXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37N5O5S2/c44-49(45,37-11-4-7-30-26-39-19-17-35(30)37)41-32(28-42-21-6-22-43(24-23-42)33-9-2-1-3-10-33)25-29-13-15-34(16-14-29)48-50(46,47)38-12-5-8-31-27-40-20-18-36(31)38/h1-5,7-20,26-27,32,41H,6,21-25,28H2.
What are the key properties of [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate?
[4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 707.88 g/mol, XLogP of 5.65, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 142631967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).