[4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate

C38H34FN5O6S2 — CID 10153625

IUPAC[4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
SMILESCN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C38H34FN5O6S2/c1-42(51(46,47)36-10-4-6-28-25-40-18-16-31(28)36)35(38(45)44-22-20-43(21-23-44)34-9-3-2-8-33(34)39)24-27-12-14-30(15-13-27)50-52(48,49)37-11-5-7-29-26-41-19-17-32(29)37/h2-19,25-26,35H,20-24H2,1H3/t35-/m0/s1
InChIKeyWSACGAHISZNENR-DHUJRADRSA-N
MW739.85 g/mol
LogP5.27
Rot. Bonds10

About [4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate

[4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 10153625) has the molecular formula C38H34FN5O6S2 and a molecular weight of 739.85 g/mol. Its IUPAC name is [4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
PubChem CID10153625
Molecular FormulaC38H34FN5O6S2
Molecular Weight739.85 g/mol
Exact Mass739.19
IUPAC Name[4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
SMILESCN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C38H34FN5O6S2/c1-42(51(46,47)36-10-4-6-28-25-40-18-16-31(28)36)35(38(45)44-22-20-43(21-23-44)34-9-3-2-8-33(34)39)24-27-12-14-30(15-13-27)50-52(48,49)37-11-5-7-29-26-41-19-17-32(29)37/h2-19,25-26,35H,20-24H2,1H3/t35-/m0/s1
InChIKeyWSACGAHISZNENR-DHUJRADRSA-N
XLogP5.27
TPSA130.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.85
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate (CID 10153625) is [4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate is CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2F)CC1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of [4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is WSACGAHISZNENR-DHUJRADRSA-N. The full InChI is InChI=1S/C38H34FN5O6S2/c1-42(51(46,47)36-10-4-6-28-25-40-18-16-31(28)36)35(38(45)44-22-20-43(21-23-44)34-9-3-2-8-33(34)39)24-27-12-14-30(15-13-27)50-52(48,49)37-11-5-7-29-26-41-19-17-32(29)37/h2-19,25-26,35H,20-24H2,1H3/t35-/m0/s1.
What are the key properties of [4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?
[4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 739.85 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-yl]-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 10153625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).