2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid

C36H26N10O4 — CID 139212872

IUPAC2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)NCc3nccn3-4)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc4c(c3)NCc3nccn3-4)[nH]c2c1
InChIInChI=1S/2C18H13N5O2/c2*24-18(25)11-1-3-12-13(8-11)22-17(21-12)10-2-4-15-14(7-10)20-9-16-19-5-6-23(15)16/h2*1-8,20H,9H2,(H,21,22)(H,24,25)
InChIKeyDCWYWSOKMYZARJ-UHFFFAOYSA-N
MW662.67 g/mol
LogP6.08
Rot. Bonds4

About 2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid

2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 139212872) has the molecular formula C36H26N10O4 and a molecular weight of 662.67 g/mol. Its IUPAC name is 2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid
PubChem CID139212872
Molecular FormulaC36H26N10O4
Molecular Weight662.67 g/mol
Exact Mass662.21
IUPAC Name2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccc4c(c3)NCc3nccn3-4)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc4c(c3)NCc3nccn3-4)[nH]c2c1
InChIInChI=1S/2C18H13N5O2/c2*24-18(25)11-1-3-12-13(8-11)22-17(21-12)10-2-4-15-14(7-10)20-9-16-19-5-6-23(15)16/h2*1-8,20H,9H2,(H,21,22)(H,24,25)
InChIKeyDCWYWSOKMYZARJ-UHFFFAOYSA-N
XLogP6.08
TPSA191.66 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.67
LogP ≤ 56.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

6-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129245476
1-Cyclohexyl-2-pyridin-2-yl-1H-benzoimidazole-5-carboxylic acid
CID 491114
1-(5-Carboxy-1h-benzo[d]-imidazol-2-ylmethyl)pyridinium chloride
CID 50907898
4-(3-Ethynylanilino)-2-pyridin-3-ylpyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 71739433
4-{[(1r,4r)-4-Hydroxycyclohexyl]amino}imidazo[1,2-a]quinoxaline-8-carboxylic acid
CID 72163962
4-[(4-Hydroxycyclohexyl)amino]imidazo[1,2-a]quinoxaline-7-carboxylic acid
CID 72163963
1-cyclohexyl-2-(1H-imidazol-2-yl)benzimidazole-5-carboxylic acid
CID 491097
1-Cyclohexyl-2-(1-methylpyrrol-2-yl)benzimidazole-5-carboxylic acid
CID 491117
1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid
CID 513911
2-(Pyridin-2-yl)-1H-benzo[d]imidazole-6-carboxylic acid
CID 513895
2-(1H-Indol-5-yl)-3-(isopropyl(methyl)amino)quinoxaline-6-carboxylic acid
CID 50991400
US10781185, Example 88
CID 68063132

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid (CID 139212872) is 2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(-c3ccc4c(c3)NCc3nccn3-4)[nH]c2c1.O=C(O)c1ccc2nc(-c3ccc4c(c3)NCc3nccn3-4)[nH]c2c1.
What is the InChIKey of 2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is DCWYWSOKMYZARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13N5O2/c2*24-18(25)11-1-3-12-13(8-11)22-17(21-12)10-2-4-15-14(7-10)20-9-16-19-5-6-23(15)16/h2*1-8,20H,9H2,(H,21,22)(H,24,25).
What are the key properties of 2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid?
2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 662.67 g/mol, XLogP of 6.08, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydroimidazo[1,2-a]quinoxalin-7-yl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 139212872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).