4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide

C31H34N8O4 — CID 123457221

IUPAC4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide
SMILESCNC(=O)CCCCCC(CNC(=O)c1ccc(-n2cc(O)[nH]c2=O)cc1)c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
InChIInChI=1S/C31H34N8O4/c1-32-27(40)7-4-2-3-6-23(18-34-30(42)22-10-12-24(13-11-22)38-20-28(41)37-31(38)43)29-33-19-26(36-29)21-8-14-25(15-9-21)39-17-5-16-35-39/h5,8-17,19-20,23,41H,2-4,6-7,18H2,1H3,(H,32,40)(H,33,36)(H,34,42)(H,37,43)
InChIKeyWGMNTPYLDAFEHH-UHFFFAOYSA-N
MW582.67 g/mol
LogP3.66
Rot. Bonds13

About 4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide

4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide (PubChem CID 123457221) has the molecular formula C31H34N8O4 and a molecular weight of 582.67 g/mol. Its IUPAC name is 4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide.

Molecular Properties

Compound Name4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide
PubChem CID123457221
Molecular FormulaC31H34N8O4
Molecular Weight582.67 g/mol
Exact Mass582.27
IUPAC Name4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide
SMILESCNC(=O)CCCCCC(CNC(=O)c1ccc(-n2cc(O)[nH]c2=O)cc1)c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1
InChIInChI=1S/C31H34N8O4/c1-32-27(40)7-4-2-3-6-23(18-34-30(42)22-10-12-24(13-11-22)38-20-28(41)37-31(38)43)29-33-19-26(36-29)21-8-14-25(15-9-21)39-17-5-16-35-39/h5,8-17,19-20,23,41H,2-4,6-7,18H2,1H3,(H,32,40)(H,33,36)(H,34,42)(H,37,43)
InChIKeyWGMNTPYLDAFEHH-UHFFFAOYSA-N
XLogP3.66
TPSA162.72 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.67
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[5-[4-(aminomethyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide
CID 123508481
N-[2-[5-(2,3-dihydro-1H-benzotriazol-5-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide
CID 130373791
N-[7-(methylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-7-oxoheptyl]-4-(tetrazol-1-yl)benzamide
CID 118453184
N-[2-[5-(6-methoxynaphthalen-2-yl)-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide
CID 123299959
N-[2-[5-[3-amino-4-(2-methylhydrazinyl)phenyl]-1H-imidazol-2-yl]-8-(methylamino)-8-oxooctyl]-1,3-thiazole-5-carboxamide
CID 123951744
N-[8-(methylamino)-8-oxo-2-[5-[2-(trifluoromethyl)quinolin-6-yl]-1H-imidazol-2-yl]octyl]-1,3-thiazole-5-carboxamide
CID 123795094
(7S)-N-methyl-7-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-[(2-pyrimidin-2-ylacetyl)amino]heptanamide
CID 90149306
N-[7-(methylamino)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 118453227
(7S)-7-[(2-imidazo[1,2-a]pyridin-3-ylacetyl)amino]-7-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]heptanamide
CID 90149608
benzyl-[7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid
CID 118453304
N-(3-hydroxy-2-methylpropyl)-4-pyrazol-1-ylbenzamide
CID 65031869
N-methyl-7-(3-piperidin-1-ylpropanoylamino)-7-[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]heptanamide
CID 118453179

Frequently Asked Questions

What is the IUPAC name of 4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide?
The IUPAC name of 4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide (CID 123457221) is 4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide.
What is the SMILES notation for 4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide?
The canonical SMILES for 4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide is CNC(=O)CCCCCC(CNC(=O)c1ccc(-n2cc(O)[nH]c2=O)cc1)c1ncc(-c2ccc(-n3cccn3)cc2)[nH]1.
What is the InChIKey of 4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide?
The InChIKey is WGMNTPYLDAFEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O4/c1-32-27(40)7-4-2-3-6-23(18-34-30(42)22-10-12-24(13-11-22)38-20-28(41)37-31(38)43)29-33-19-26(36-29)21-8-14-25(15-9-21)39-17-5-16-35-39/h5,8-17,19-20,23,41H,2-4,6-7,18H2,1H3,(H,32,40)(H,33,36)(H,34,42)(H,37,43).
What are the key properties of 4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide?
4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide has a molecular weight of 582.67 g/mol, XLogP of 3.66, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-hydroxy-2-oxo-1H-imidazol-3-yl)-N-[8-(methylamino)-8-oxo-2-[5-(4-pyrazol-1-ylphenyl)-1H-imidazol-2-yl]octyl]benzamide is sourced from PubChem (CID 123457221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).