[5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid

C18H25N4O6P — CID 129235228

IUPAC[5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid
SMILESC/N=c1\c(C(=O)NC=O)nc2cc(C)c(C)cc2n1CCC(O)CCOOPO
InChIInChI=1S/C18H25N4O6P/c1-11-8-14-15(9-12(11)2)22(6-4-13(24)5-7-27-28-29-26)17(19-3)16(21-14)18(25)20-10-23/h8-10,13,24,26,29H,4-7H2,1-3H3,(H,20,23,25)/b19-17+
InChIKeyPADLGGGCLIRNMX-HTXNQAPBSA-N
MW424.39 g/mol
LogP0.66
Rot. Bonds10

About [5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid

[5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid (PubChem CID 129235228) has the molecular formula C18H25N4O6P and a molecular weight of 424.39 g/mol. Its IUPAC name is [5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid.

Molecular Properties

Compound Name[5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid
PubChem CID129235228
Molecular FormulaC18H25N4O6P
Molecular Weight424.39 g/mol
Exact Mass424.15
IUPAC Name[5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid
SMILESC/N=c1\c(C(=O)NC=O)nc2cc(C)c(C)cc2n1CCC(O)CCOOPO
InChIInChI=1S/C18H25N4O6P/c1-11-8-14-15(9-12(11)2)22(6-4-13(24)5-7-27-28-29-26)17(19-3)16(21-14)18(25)20-10-23/h8-10,13,24,26,29H,4-7H2,1-3H3,(H,20,23,25)/b19-17+
InChIKeyPADLGGGCLIRNMX-HTXNQAPBSA-N
XLogP0.66
TPSA135.27 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.39
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)-6,7-dimethyl-3-methyliminoquinoxaline-2-carbaldehyde
CID 131978086
N,4-diethyl-6,7-dimethyl-3-oxoquinoxaline-2-carboxamide
CID 53016085
7-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-5-hydroxyheptanoic acid
CID 86663569
N,1,3,6,7-pentamethylquinoxalin-2-imine
CID 142206053
methyl 6,7-dimethyl-3-oxo-4-(2,3,4-trihydroxyhexyl)quinoxaline-2-carboxylate
CID 163824225
3-[5,6-dimethyl-2-(propan-2-yloxymethyl)benzimidazol-1-yl]propanoic acid
CID 115949439
formaldehyde;N-methylethenamine;N,1,3,6,7-pentamethylquinoxalin-2-imine
CID 142206052
N-[2-[[10-[(3S)-3,5-dihydroxypentyl]-7-methyl-2,4-dioxobenzo[g]pteridin-8-yl]amino]ethyl]formamide
CID 143941639
2-[5,6-dimethyl-2-(3-methylbutyl)benzimidazol-1-yl]acetic acid
CID 62336746
3-(5,6-dimethyl-2-pyridin-4-ylbenzimidazol-1-yl)propanoic acid
CID 82145292
N-(2-aminoethyl)-3-[2-(methoxymethyl)-5,6-dimethylbenzimidazol-1-yl]propanamide
CID 82150228
N-propan-2-yl-2-(2,5,6-trimethylbenzimidazol-1-yl)acetamide
CID 17028520

Frequently Asked Questions

What is the IUPAC name of [5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid?
The IUPAC name of [5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid (CID 129235228) is [5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid.
What is the SMILES notation for [5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid?
The canonical SMILES for [5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid is C/N=c1\c(C(=O)NC=O)nc2cc(C)c(C)cc2n1CCC(O)CCOOPO.
What is the InChIKey of [5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid?
The InChIKey is PADLGGGCLIRNMX-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H25N4O6P/c1-11-8-14-15(9-12(11)2)22(6-4-13(24)5-7-27-28-29-26)17(19-3)16(21-14)18(25)20-10-23/h8-10,13,24,26,29H,4-7H2,1-3H3,(H,20,23,25)/b19-17+.
What are the key properties of [5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid?
[5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid has a molecular weight of 424.39 g/mol, XLogP of 0.66, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(formylcarbamoyl)-6,7-dimethyl-2-methyliminoquinoxalin-1-yl]-3-hydroxypentyl]peroxyphosphinous acid is sourced from PubChem (CID 129235228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).