[4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate

C35H37N5O6S — CID 87887315

IUPAC[4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OS(=O)(=O)c2nccc3ccccc23)cc1)C(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C35H37N5O6S/c1-35(2,3)45-34(42)38(4)31(33(41)40-21-19-39(20-22-40)28-13-9-26(24-36)10-14-28)23-25-11-15-29(16-12-25)46-47(43,44)32-30-8-6-5-7-27(30)17-18-37-32/h5-18,31H,19-23H2,1-4H3/t31-/m0/s1
InChIKeyPPKOHFDXWNSNGD-HKBQPEDESA-N
MW655.78 g/mol
LogP5.00
Rot. Bonds8

About [4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate

[4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate (PubChem CID 87887315) has the molecular formula C35H37N5O6S and a molecular weight of 655.78 g/mol. Its IUPAC name is [4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate.

Molecular Properties

Compound Name[4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
PubChem CID87887315
Molecular FormulaC35H37N5O6S
Molecular Weight655.78 g/mol
Exact Mass655.25
IUPAC Name[4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OS(=O)(=O)c2nccc3ccccc23)cc1)C(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C35H37N5O6S/c1-35(2,3)45-34(42)38(4)31(33(41)40-21-19-39(20-22-40)28-13-9-26(24-36)10-14-28)23-25-11-15-29(16-12-25)46-47(43,44)32-30-8-6-5-7-27(30)17-18-37-32/h5-18,31H,19-23H2,1-4H3/t31-/m0/s1
InChIKeyPPKOHFDXWNSNGD-HKBQPEDESA-N
XLogP5.00
TPSA133.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.78
LogP ≤ 55.00
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-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate?
The IUPAC name of [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) is [4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate.
What is the SMILES notation for [4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate?
The canonical SMILES for [4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate is CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OS(=O)(=O)c2nccc3ccccc23)cc1)C(=O)N1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of [4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate?
The InChIKey is PPKOHFDXWNSNGD-HKBQPEDESA-N. The full InChI is InChI=1S/C35H37N5O6S/c1-35(2,3)45-34(42)38(4)31(33(41)40-21-19-39(20-22-40)28-13-9-26(24-36)10-14-28)23-25-11-15-29(16-12-25)46-47(43,44)32-30-8-6-5-7-27(30)17-18-37-32/h5-18,31H,19-23H2,1-4H3/t31-/m0/s1.
What are the key properties of [4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate?
[4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate has a molecular weight of 655.78 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate is sourced from PubChem (CID 87887315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).