5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine

C22H24N7O3+ — CID 123394826

IUPAC5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4ncc(N5CC(N6CC[N+](O)(O)CC6)C5)nc4c3)ccc2o1
InChIInChI=1S/C22H24N7O3/c23-22-26-19-10-15(2-4-20(19)32-22)14-1-3-17-18(9-14)25-21(11-24-17)28-12-16(13-28)27-5-7-29(30,31)8-6-27/h1-4,9-11,16,30-31H,5-8,12-13H2,(H2,23,26)/q+1
InChIKeyVVNNVKFCWSCPEQ-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.12
Rot. Bonds3

About 5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine

5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine (PubChem CID 123394826) has the molecular formula C22H24N7O3+ and a molecular weight of 434.48 g/mol. Its IUPAC name is 5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
PubChem CID123394826
Molecular FormulaC22H24N7O3+
Molecular Weight434.48 g/mol
Exact Mass434.19
IUPAC Name5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine
SMILESNc1nc2cc(-c3ccc4ncc(N5CC(N6CC[N+](O)(O)CC6)C5)nc4c3)ccc2o1
InChIInChI=1S/C22H24N7O3/c23-22-26-19-10-15(2-4-20(19)32-22)14-1-3-17-18(9-14)25-21(11-24-17)28-12-16(13-28)27-5-7-29(30,31)8-6-27/h1-4,9-11,16,30-31H,5-8,12-13H2,(H2,23,26)/q+1
InChIKeyVVNNVKFCWSCPEQ-UHFFFAOYSA-N
XLogP2.12
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

5-[3-(3-pyrrolidin-1-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 70798676
5-[3-(3-methylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 144716966
[1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]azetidin-3-yl]-pyrrolidin-1-ylmethanone
CID 144716980
(3S)-1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]pyrrolidin-3-ol
CID 70798709
1-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]-N-cyclopropylazetidine-3-carboxamide
CID 70798840
5-[7-[3-(4-cyclopropylpiperazin-1-yl)azetidin-1-yl]-1,5-naphthyridin-2-yl]-1,3-benzoxazol-2-amine
CID 54675301
5-[3-(4-pyrazol-1-ylpiperidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 70798763
5-[7-(3-piperazin-1-ylazetidin-1-yl)-1,5-naphthyridin-2-yl]-1,3-benzoxazol-2-amine
CID 121419858
5-(6-morpholin-4-yl-1,5-naphthyridin-3-yl)-1,3-benzoxazol-2-amine
CID 54675302
5-[2-amino-3-(3-morpholin-4-ylazetidin-1-yl)quinoxalin-6-yl]-1,3-benzoxazol-2-amine
CID 70798491
[4-[7-(2-amino-1,3-benzoxazol-5-yl)quinoxalin-2-yl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 70798675
5-[3-[3-(2,2-dimethylmorpholin-4-yl)azetidin-1-yl]pyrido[2,3-b]pyrazin-6-yl]-1,3-benzoxazol-2-amine
CID 71037792

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The IUPAC name of 5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine (CID 123394826) is 5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine.
What is the SMILES notation for 5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The canonical SMILES for 5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine is Nc1nc2cc(-c3ccc4ncc(N5CC(N6CC[N+](O)(O)CC6)C5)nc4c3)ccc2o1.
What is the InChIKey of 5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
The InChIKey is VVNNVKFCWSCPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N7O3/c23-22-26-19-10-15(2-4-20(19)32-22)14-1-3-17-18(9-14)25-21(11-24-17)28-12-16(13-28)27-5-7-29(30,31)8-6-27/h1-4,9-11,16,30-31H,5-8,12-13H2,(H2,23,26)/q+1.
What are the key properties of 5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine?
5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine has a molecular weight of 434.48 g/mol, XLogP of 2.12, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(4,4-dihydroxypiperazin-4-ium-1-yl)azetidin-1-yl]quinoxalin-6-yl]-1,3-benzoxazol-2-amine is sourced from PubChem (CID 123394826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).