deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane

C39H46AlCl3N6O6 — CID 160520796

IUPACdeuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane
SMILESCOC(=O)c1ccc2[nH]c(=O)c(N3CCC[C@@H]3C)nc2c1.COC(=O)c1ccc2c(c1)nc(N1CCC[C@@H]1C)c(=O)n2Cc1ccccc1.Cl[Al](Cl)Cl.[2H]CC
InChIInChI=1S/C22H23N3O3.C15H17N3O3.C2H6.Al.3ClH/c1-15-7-6-12-24(15)20-21(26)25(14-16-8-4-3-5-9-16)19-11-10-17(22(27)28-2)13-18(19)23-20;1-9-4-3-7-18(9)13-14(19)17-11-6-5-10(15(20)21-2)8-12(11)16-13;1-2;;;;/h3-5,8-11,13,15H,6-7,12,14H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3,(H,17,19);1-2H3;;3*1H/q;;;+3;;;/p-3/t15-;9-;;;;;/m00...../s1/i;;1D;;;;
InChIKeyQUFXSYGAWVZVIB-ZASLFESISA-K
MW829.18 g/mol
LogP7.63
Rot. Bonds6

About deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane

deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane (PubChem CID 160520796) has the molecular formula C39H46AlCl3N6O6 and a molecular weight of 829.18 g/mol. Its IUPAC name is deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane.

Molecular Properties

Compound Namedeuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane
PubChem CID160520796
Molecular FormulaC39H46AlCl3N6O6
Molecular Weight829.18 g/mol
Exact Mass827.24
IUPAC Namedeuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane
SMILESCOC(=O)c1ccc2[nH]c(=O)c(N3CCC[C@@H]3C)nc2c1.COC(=O)c1ccc2c(c1)nc(N1CCC[C@@H]1C)c(=O)n2Cc1ccccc1.Cl[Al](Cl)Cl.[2H]CC
InChIInChI=1S/C22H23N3O3.C15H17N3O3.C2H6.Al.3ClH/c1-15-7-6-12-24(15)20-21(26)25(14-16-8-4-3-5-9-16)19-11-10-17(22(27)28-2)13-18(19)23-20;1-9-4-3-7-18(9)13-14(19)17-11-6-5-10(15(20)21-2)8-12(11)16-13;1-2;;;;/h3-5,8-11,13,15H,6-7,12,14H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3,(H,17,19);1-2H3;;3*1H/q;;;+3;;;/p-3/t15-;9-;;;;;/m00...../s1/i;;1D;;;;
InChIKeyQUFXSYGAWVZVIB-ZASLFESISA-K
XLogP7.63
TPSA139.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.18
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-benzyl-2-(4-methylpiperidin-1-yl)benzimidazole-5-carboxylate
CID 10546679
methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoline-6-carboxylate
CID 141344725
methyl 3-(2-methylpyrrolidin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041735
methyl 1-benzyl-2-methylbenzimidazole-5-carboxylate
CID 1070610
1-benzyl-3-methyl-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]-2-oxoquinoxaline-6-carboxamide
CID 95065821
benzyl 2-(4-fluorophenyl)-3-[(2S)-2-methylpyrrolidin-1-yl]quinoxaline-6-carboxylate
CID 70661278
methyl 3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylquinoxaline-6-carboxylate
CID 67042109
methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate
CID 67276827
1-(4-benzyl-3-oxoquinoxalin-2-yl)piperidine-3-carboxylic acid
CID 53214191
1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-ethylpiperidine-4-carboxamide
CID 53062468
methyl 3-(2-methylpiperidin-1-yl)-2-(trifluoromethylsulfonyloxy)quinoxaline-6-carboxylate
CID 86670578
methyl 1-[(1-ethylpyrazol-3-yl)methyl]-2-[6-[(2S)-2-methylpyrrolidin-1-yl]-3-pyridinyl]benzimidazole-5-carboxylate
CID 150578985

Frequently Asked Questions

What is the IUPAC name of deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane?
The IUPAC name of deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane (CID 160520796) is deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane.
What is the SMILES notation for deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane?
The canonical SMILES for deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane is COC(=O)c1ccc2[nH]c(=O)c(N3CCC[C@@H]3C)nc2c1.COC(=O)c1ccc2c(c1)nc(N1CCC[C@@H]1C)c(=O)n2Cc1ccccc1.Cl[Al](Cl)Cl.[2H]CC.
What is the InChIKey of deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane?
The InChIKey is QUFXSYGAWVZVIB-ZASLFESISA-K. The full InChI is InChI=1S/C22H23N3O3.C15H17N3O3.C2H6.Al.3ClH/c1-15-7-6-12-24(15)20-21(26)25(14-16-8-4-3-5-9-16)19-11-10-17(22(27)28-2)13-18(19)23-20;1-9-4-3-7-18(9)13-14(19)17-11-6-5-10(15(20)21-2)8-12(11)16-13;1-2;;;;/h3-5,8-11,13,15H,6-7,12,14H2,1-2H3;5-6,8-9H,3-4,7H2,1-2H3,(H,17,19);1-2H3;;3*1H/q;;;+3;;;/p-3/t15-;9-;;;;;/m00...../s1/i;;1D;;;;.
What are the key properties of deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane?
deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane has a molecular weight of 829.18 g/mol, XLogP of 7.63, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethane;methyl 1-benzyl-3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoquinoxaline-6-carboxylate;methyl 3-[(2S)-2-methylpyrrolidin-1-yl]-2-oxo-1H-quinoxaline-6-carboxylate;trichloroalumane is sourced from PubChem (CID 160520796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).