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

C39H37N5O7S2 — CID 10129577

IUPAC[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
SMILESCOc1ccc(N2CCN(C(=O)[C@H](Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)N(C)S(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIInChI=1S/C39H37N5O7S2/c1-42(52(46,47)37-7-3-5-29-26-40-19-17-34(29)37)36(39(45)44-23-21-43(22-24-44)31-11-15-32(50-2)16-12-31)25-28-9-13-33(14-10-28)51-53(48,49)38-8-4-6-30-27-41-20-18-35(30)38/h3-20,26-27,36H,21-25H2,1-2H3/t36-/m0/s1
InChIKeyXSRFYANYQOKBJT-BHVANESWSA-N
MW751.89 g/mol
LogP5.14
Rot. Bonds11

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

[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 10129577) has the molecular formula C39H37N5O7S2 and a molecular weight of 751.89 g/mol. Its IUPAC name is [4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
PubChem CID10129577
Molecular FormulaC39H37N5O7S2
Molecular Weight751.89 g/mol
Exact Mass751.21
IUPAC Name[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
SMILESCOc1ccc(N2CCN(C(=O)[C@H](Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)N(C)S(=O)(=O)c3cccc4cnccc34)CC2)cc1
InChIInChI=1S/C39H37N5O7S2/c1-42(52(46,47)37-7-3-5-29-26-40-19-17-34(29)37)36(39(45)44-23-21-43(22-24-44)31-11-15-32(50-2)16-12-31)25-28-9-13-33(14-10-28)51-53(48,49)38-8-4-6-30-27-41-20-18-35(30)38/h3-20,26-27,36H,21-25H2,1-2H3/t36-/m0/s1
InChIKeyXSRFYANYQOKBJT-BHVANESWSA-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate (CID 10129577) is [4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate is COc1ccc(N2CCN(C(=O)[C@H](Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)N(C)S(=O)(=O)c3cccc4cnccc34)CC2)cc1.
What is the InChIKey of [4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is XSRFYANYQOKBJT-BHVANESWSA-N. The full InChI is InChI=1S/C39H37N5O7S2/c1-42(52(46,47)37-7-3-5-29-26-40-19-17-34(29)37)36(39(45)44-23-21-43(22-24-44)31-11-15-32(50-2)16-12-31)25-28-9-13-33(14-10-28)51-53(48,49)38-8-4-6-30-27-41-20-18-35(30)38/h3-20,26-27,36H,21-25H2,1-2H3/t36-/m0/s1.
What are the key properties of [4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?
[4-[(2S)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-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-5-ylsulfonyl(methyl)amino]-3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 10129577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).