[4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate

C31H25N5O4S — CID 142737929

IUPAC[4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate
SMILESN#Cc1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIInChI=1S/C31H25N5O4S/c32-18-22-4-6-24(7-5-22)31(37)35-16-13-26(14-17-35)36-21-34-20-29(36)23-8-10-27(11-9-23)40-41(38,39)30-3-1-2-25-19-33-15-12-28(25)30/h1-12,15,19-21,26H,13-14,16-17H2
InChIKeyBZRIMXJWYBCORJ-UHFFFAOYSA-N
MW563.64 g/mol
LogP5.21
Rot. Bonds6

About [4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate

[4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate (PubChem CID 142737929) has the molecular formula C31H25N5O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is [4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate
PubChem CID142737929
Molecular FormulaC31H25N5O4S
Molecular Weight563.64 g/mol
Exact Mass563.16
IUPAC Name[4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate
SMILESN#Cc1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIInChI=1S/C31H25N5O4S/c32-18-22-4-6-24(7-5-22)31(37)35-16-13-26(14-17-35)36-21-34-20-29(36)23-8-10-27(11-9-23)40-41(38,39)30-3-1-2-25-19-33-15-12-28(25)30/h1-12,15,19-21,26H,13-14,16-17H2
InChIKeyBZRIMXJWYBCORJ-UHFFFAOYSA-N
XLogP5.21
TPSA118.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate
CID 142737940
[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate
CID 142737906
[4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 71465489
[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-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 118733194
[4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 142714085
[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
N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride
CID 19764628
4-[4-[1-(3-methoxybenzoyl)piperidin-4-yl]oxyphenyl]benzonitrile
CID 24732831
[4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 142714074
1H-indol-5-yl isoquinoline-5-sulfonate
CID 142737908
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-isoquinolin-5-ylmethanone
CID 56882612

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate (CID 142737929) is [4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate is N#Cc1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1.
What is the InChIKey of [4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is BZRIMXJWYBCORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O4S/c32-18-22-4-6-24(7-5-22)31(37)35-16-13-26(14-17-35)36-21-34-20-29(36)23-8-10-27(11-9-23)40-41(38,39)30-3-1-2-25-19-33-15-12-28(25)30/h1-12,15,19-21,26H,13-14,16-17H2.
What are the key properties of [4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate?
[4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 563.64 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 142737929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).