1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate

C18H27N5O4 — CID 123929344

IUPAC1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(C3CN(C)NN3)cc2N(C(=O)OC(C)C)CC1C
InChIInChI=1S/C18H27N5O4/c1-11(2)27-17(24)22-9-12(3)23(18(25)26-5)15-7-6-13(8-16(15)22)14-10-21(4)20-19-14/h6-8,11-12,14,19-20H,9-10H2,1-5H3
InChIKeyABWLYGVJGWBENJ-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.01
Rot. Bonds2

About 1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate

1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate (PubChem CID 123929344) has the molecular formula C18H27N5O4 and a molecular weight of 377.45 g/mol. Its IUPAC name is 1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate
PubChem CID123929344
Molecular FormulaC18H27N5O4
Molecular Weight377.45 g/mol
Exact Mass377.21
IUPAC Name1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(C3CN(C)NN3)cc2N(C(=O)OC(C)C)CC1C
InChIInChI=1S/C18H27N5O4/c1-11(2)27-17(24)22-9-12(3)23(18(25)26-5)15-7-6-13(8-16(15)22)14-10-21(4)20-19-14/h6-8,11-12,14,19-20H,9-10H2,1-5H3
InChIKeyABWLYGVJGWBENJ-UHFFFAOYSA-N
XLogP2.01
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 139393696
1-O-methyl 4-O-propan-2-yl 6-bromo-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 123540281
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118320856
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 122526243
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146341169
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118317899
1-O-methyl 4-O-propan-2-yl (2S)-6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118080745
1-O-methyl 4-O-propan-2-yl (2S)-6-[6-(4-amino-4-oxobutyl)-3-pyridinyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 144846578
1-O-methyl 4-O-propan-2-yl 6-[4-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146341073
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118320934
propan-2-yl 4-acetyl-7-[3-(methanesulfonamido)-4-methoxyphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123389159
propan-2-yl 4-acetyl-7-[3-fluoro-4-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123203633

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate (CID 123929344) is 1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate is COC(=O)N1c2ccc(C3CN(C)NN3)cc2N(C(=O)OC(C)C)CC1C.
What is the InChIKey of 1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The InChIKey is ABWLYGVJGWBENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4/c1-11(2)27-17(24)22-9-12(3)23(18(25)26-5)15-7-6-13(8-16(15)22)14-10-21(4)20-19-14/h6-8,11-12,14,19-20H,9-10H2,1-5H3.
What are the key properties of 1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate?
1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate has a molecular weight of 377.45 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 123929344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).