3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione

C20H14N6O3 — CID 59807490

IUPAC3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1cnc2ccc(CNc3c(Nc4ccc5nc[nH]c5c4)c(=O)c3=O)cc2[nH]1
InChIInChI=1S/C20H14N6O3/c27-16-8-21-13-3-1-10(5-15(13)26-16)7-22-17-18(20(29)19(17)28)25-11-2-4-12-14(6-11)24-9-23-12/h1-6,8-9,22,25H,7H2,(H,23,24)(H,26,27)
InChIKeyDVQTUUMLQWOLLJ-UHFFFAOYSA-N
MW386.37 g/mol
LogP1.75
Rot. Bonds5

About 3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione

3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 59807490) has the molecular formula C20H14N6O3 and a molecular weight of 386.37 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID59807490
Molecular FormulaC20H14N6O3
Molecular Weight386.37 g/mol
Exact Mass386.11
IUPAC Name3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione
SMILESO=c1cnc2ccc(CNc3c(Nc4ccc5nc[nH]c5c4)c(=O)c3=O)cc2[nH]1
InChIInChI=1S/C20H14N6O3/c27-16-8-21-13-3-1-10(5-15(13)26-16)7-22-17-18(20(29)19(17)28)25-11-2-4-12-14(6-11)24-9-23-12/h1-6,8-9,22,25H,7H2,(H,23,24)(H,26,27)
InChIKeyDVQTUUMLQWOLLJ-UHFFFAOYSA-N
XLogP1.75
TPSA132.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87697335
4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
CID 87745096
3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 87746631
3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87746522
methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate
CID 87746404
3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87745319
N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide
CID 59807469
3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87745573
N-benzyl-3H-benzimidazol-5-amine
CID 53441479
6-(3H-benzimidazol-5-ylamino)-1H-1,3,5-triazine-2,4-dione
CID 146541479
2-N-(3H-benzimidazol-5-ylmethyl)-3-methylpyridine-2,5-diamine
CID 115147966
2-[6-(3H-benzimidazol-5-ylmethylamino)-1H-benzimidazol-2-yl]-3-(3,5-difluorophenyl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 152755136

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione (CID 59807490) is 3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione is O=c1cnc2ccc(CNc3c(Nc4ccc5nc[nH]c5c4)c(=O)c3=O)cc2[nH]1.
What is the InChIKey of 3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is DVQTUUMLQWOLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O3/c27-16-8-21-13-3-1-10(5-15(13)26-16)7-22-17-18(20(29)19(17)28)25-11-2-4-12-14(6-11)24-9-23-12/h1-6,8-9,22,25H,7H2,(H,23,24)(H,26,27).
What are the key properties of 3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione?
3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 386.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59807490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).