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

C39H37N5O7S2 — CID 21042105

IUPAC[4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
SMILESCOc1ccccc1N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3nccc4ccccc34)cc2)N(C)S(=O)(=O)c2nccc3ccccc23)CC1
InChIInChI=1S/C39H37N5O7S2/c1-42(52(46,47)37-32-11-5-3-9-29(32)19-21-40-37)35(39(45)44-25-23-43(24-26-44)34-13-7-8-14-36(34)50-2)27-28-15-17-31(18-16-28)51-53(48,49)38-33-12-6-4-10-30(33)20-22-41-38/h3-22,35H,23-27H2,1-2H3/t35-/m0/s1
InChIKeyBCLOAFINZUOEQX-DHUJRADRSA-N
MW751.89 g/mol
LogP5.14
Rot. Bonds11

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

[4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate (PubChem CID 21042105) has the molecular formula C39H37N5O7S2 and a molecular weight of 751.89 g/mol. Its IUPAC name is [4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate.

Molecular Properties

Compound Name[4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
PubChem CID21042105
Molecular FormulaC39H37N5O7S2
Molecular Weight751.89 g/mol
Exact Mass751.21
IUPAC Name[4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
SMILESCOc1ccccc1N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3nccc4ccccc34)cc2)N(C)S(=O)(=O)c2nccc3ccccc23)CC1
InChIInChI=1S/C39H37N5O7S2/c1-42(52(46,47)37-32-11-5-3-9-29(32)19-21-40-37)35(39(45)44-25-23-43(24-26-44)34-13-7-8-14-36(34)50-2)27-28-15-17-31(18-16-28)51-53(48,49)38-33-12-6-4-10-30(33)20-22-41-38/h3-22,35H,23-27H2,1-2H3/t35-/m0/s1
InChIKeyBCLOAFINZUOEQX-DHUJRADRSA-N
XLogP5.14
TPSA139.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.89
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
CID 87887315
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119826529
[4-(2-methoxyphenyl)piperazin-1-yl]-(2,7-naphthyridin-1-yl)methanone
CID 167947502
4-ethoxy-N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144466
N-(4-ethoxyphenyl)-N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 2912073
(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
(2S)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 22691105
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502403
N-ethyl-4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 45372150
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 158170125
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 108530749
3-amino-2-methoxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 106111168

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate?
The IUPAC name of [4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate (CID 21042105) is [4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate.
What is the SMILES notation for [4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate?
The canonical SMILES for [4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate is COc1ccccc1N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3nccc4ccccc34)cc2)N(C)S(=O)(=O)c2nccc3ccccc23)CC1.
What is the InChIKey of [4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate?
The InChIKey is BCLOAFINZUOEQX-DHUJRADRSA-N. The full InChI is InChI=1S/C39H37N5O7S2/c1-42(52(46,47)37-32-11-5-3-9-29(32)19-21-40-37)35(39(45)44-25-23-43(24-26-44)34-13-7-8-14-36(34)50-2)27-28-15-17-31(18-16-28)51-53(48,49)38-33-12-6-4-10-30(33)20-22-41-38/h3-22,35H,23-27H2,1-2H3/t35-/m0/s1.
What are the key properties of [4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate?
[4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate has a molecular weight of 751.89 g/mol, XLogP of 5.14, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate is sourced from PubChem (CID 21042105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).