6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid

C23H34N2O9 — CID 163901396

IUPAC6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid
SMILESCOCOC[C@@H](OCOC)[C@@H](C)[C@H](Cn1c(=O)c(C(=O)O)nc2cc(C)c(C)cc21)OCOC
InChIInChI=1S/C23H34N2O9/c1-14-7-17-18(8-15(14)2)25(22(26)21(24-17)23(27)28)9-19(33-12-30-5)16(3)20(34-13-31-6)10-32-11-29-4/h7-8,16,19-20H,9-13H2,1-6H3,(H,27,28)/t16-,19-,20+/m0/s1
InChIKeyBZQNSVRBQGBDAL-FFZOFVMBSA-N
MW482.53 g/mol
LogP1.95
Rot. Bonds15

About 6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid

6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid (PubChem CID 163901396) has the molecular formula C23H34N2O9 and a molecular weight of 482.53 g/mol. Its IUPAC name is 6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid.

Molecular Properties

Compound Name6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid
PubChem CID163901396
Molecular FormulaC23H34N2O9
Molecular Weight482.53 g/mol
Exact Mass482.23
IUPAC Name6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid
SMILESCOCOC[C@@H](OCOC)[C@@H](C)[C@H](Cn1c(=O)c(C(=O)O)nc2cc(C)c(C)cc21)OCOC
InChIInChI=1S/C23H34N2O9/c1-14-7-17-18(8-15(14)2)25(22(26)21(24-17)23(27)28)9-19(33-12-30-5)16(3)20(34-13-31-6)10-32-11-29-4/h7-8,16,19-20H,9-13H2,1-6H3,(H,27,28)/t16-,19-,20+/m0/s1
InChIKeyBZQNSVRBQGBDAL-FFZOFVMBSA-N
XLogP1.95
TPSA127.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid?
The IUPAC name of 6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid (CID 163901396) is 6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid.
What is the SMILES notation for 6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid?
The canonical SMILES for 6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid is COCOC[C@@H](OCOC)[C@@H](C)[C@H](Cn1c(=O)c(C(=O)O)nc2cc(C)c(C)cc21)OCOC.
What is the InChIKey of 6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid?
The InChIKey is BZQNSVRBQGBDAL-FFZOFVMBSA-N. The full InChI is InChI=1S/C23H34N2O9/c1-14-7-17-18(8-15(14)2)25(22(26)21(24-17)23(27)28)9-19(33-12-30-5)16(3)20(34-13-31-6)10-32-11-29-4/h7-8,16,19-20H,9-13H2,1-6H3,(H,27,28)/t16-,19-,20+/m0/s1.
What are the key properties of 6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid?
6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid has a molecular weight of 482.53 g/mol, XLogP of 1.95, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-3-oxo-4-[(2R,3S,4S)-2,4,5-tris(methoxymethoxy)-3-methylpentyl]quinoxaline-2-carboxylic acid is sourced from PubChem (CID 163901396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).