2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid

C34H29N5O3 — CID 21103197

IUPAC2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C34H29N5O3/c40-33(41)25-14-15-27-29(20-25)36-31(23-6-2-1-3-7-23)32(35-27)24-12-10-22(11-13-24)21-38-18-16-26(17-19-38)39-30-9-5-4-8-28(30)37-34(39)42/h1-15,20,26H,16-19,21H2,(H,37,42)(H,40,41)
InChIKeyCIIKNCICYINXBJ-UHFFFAOYSA-N
MW555.64 g/mol
LogP6.14
Rot. Bonds6

About 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid

2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid (PubChem CID 21103197) has the molecular formula C34H29N5O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid
PubChem CID21103197
Molecular FormulaC34H29N5O3
Molecular Weight555.64 g/mol
Exact Mass555.23
IUPAC Name2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C34H29N5O3/c40-33(41)25-14-15-27-29(20-25)36-31(23-6-2-1-3-7-23)32(35-27)24-12-10-22(11-13-24)21-38-18-16-26(17-19-38)39-30-9-5-4-8-28(30)37-34(39)42/h1-15,20,26H,16-19,21H2,(H,37,42)(H,40,41)
InChIKeyCIIKNCICYINXBJ-UHFFFAOYSA-N
XLogP6.14
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid with MolForge

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Related Compounds

3-(4-((4-(2-Oxo-2,3-dihydro-1H-benzo[D]imidazol-1-YL)piperidin-1-YL)methyl)phenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 10196532
n-[2-(Diethylamino)ethyl]-2-(4-{[4-(2-oxo-2,3-dihydro-1h-benzimidazol-1-yl)piperidin-1-yl]methyl}phenyl)-3-phenylquinoxaline-6-carboxamide
CID 10055074
Merck-22-6
CID 10240275
3-(3,4-dihydroquinolin-1(2H)-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991018
3-(Cyclohexylamino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991020
3-(2-Methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991021
3-(2-Methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991022
(S)-3-(2-Methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991208
2-(4-Fluorophenyl)-3-(methyl(piperidin-4-yl)amino)quinoxaline-6-carboxylic acid
CID 50991568
US10781185, Example 111
CID 50991570
3-(4-Acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991573
2-Phenyl-3-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)quinoxaline-6-carboxylic Acid
CID 50991863

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid (CID 21103197) is 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)c(-c3ccccc3)nc2c1.
What is the InChIKey of 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid?
The InChIKey is CIIKNCICYINXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N5O3/c40-33(41)25-14-15-27-29(20-25)36-31(23-6-2-1-3-7-23)32(35-27)24-12-10-22(11-13-24)21-38-18-16-26(17-19-38)39-30-9-5-4-8-28(30)37-34(39)42/h1-15,20,26H,16-19,21H2,(H,37,42)(H,40,41).
What are the key properties of 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid?
2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid has a molecular weight of 555.64 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 21103197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).