[4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate

C33H32N4O8S — CID 71465489

IUPAC[4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESCOc1ccc(C(=O)N2CCC(N3C(=O)NC(=O)C3Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1OC
InChIInChI=1S/C33H32N4O8S/c1-43-28-11-8-22(19-29(28)44-2)32(39)36-16-13-24(14-17-36)37-27(31(38)35-33(37)40)18-21-6-9-25(10-7-21)45-46(41,42)30-5-3-4-23-20-34-15-12-26(23)30/h3-12,15,19-20,24,27H,13-14,16-18H2,1-2H3,(H,35,38,40)
InChIKeyHYXZYIFFBJFOFT-UHFFFAOYSA-N
MW644.71 g/mol
LogP3.79
Rot. Bonds9

About [4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate

[4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 71465489) has the molecular formula C33H32N4O8S and a molecular weight of 644.71 g/mol. Its IUPAC name is [4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
PubChem CID71465489
Molecular FormulaC33H32N4O8S
Molecular Weight644.71 g/mol
Exact Mass644.19
IUPAC Name[4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
SMILESCOc1ccc(C(=O)N2CCC(N3C(=O)NC(=O)C3Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1OC
InChIInChI=1S/C33H32N4O8S/c1-43-28-11-8-22(19-29(28)44-2)32(39)36-16-13-24(14-17-36)37-27(31(38)35-33(37)40)18-21-6-9-25(10-7-21)45-46(41,42)30-5-3-4-23-20-34-15-12-26(23)30/h3-12,15,19-20,24,27H,13-14,16-18H2,1-2H3,(H,35,38,40)
InChIKeyHYXZYIFFBJFOFT-UHFFFAOYSA-N
XLogP3.79
TPSA144.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.71
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 118733194
[4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 71464849
[4-[[3-[1-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 118733193
[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]phenyl] isoquinoline-5-sulfonate
CID 118733201
[4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 142714074
[4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate
CID 142737929
[4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 71466012
[4-[[3-[(1-benzylpiperidin-4-yl)methyl]-2,5-dioxo-1-(quinolin-8-ylmethyl)imidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 71465251
[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 19796283
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
1-(3,4-dimethoxybenzoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 46412193
(3,4-dimethoxyphenyl)-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571415

Frequently Asked Questions

What is the IUPAC name of [4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate (CID 71465489) is [4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is COc1ccc(C(=O)N2CCC(N3C(=O)NC(=O)C3Cc3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1OC.
What is the InChIKey of [4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is HYXZYIFFBJFOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O8S/c1-43-28-11-8-22(19-29(28)44-2)32(39)36-16-13-24(14-17-36)37-27(31(38)35-33(37)40)18-21-6-9-25(10-7-21)45-46(41,42)30-5-3-4-23-20-34-15-12-26(23)30/h3-12,15,19-20,24,27H,13-14,16-18H2,1-2H3,(H,35,38,40).
What are the key properties of [4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate?
[4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 644.71 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 71465489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).