2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate

C40H42Cl2N6O5 — CID 157267531

IUPAC2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(Cl)cc1.CO.COC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(N(C)C(C)C)nc2c1
InChIInChI=1S/C20H20ClN3O2.C19H18ClN3O2.CH4O/c1-12(2)24(3)19-18(13-5-8-15(21)9-6-13)22-16-10-7-14(20(25)26-4)11-17(16)23-19;1-11(2)23(3)18-17(12-4-7-14(20)8-5-12)21-15-9-6-13(19(24)25)10-16(15)22-18;1-2/h5-12H,1-4H3;4-11H,1-3H3,(H,24,25);2H,1H3
InChIKeyAYDZYPHVQGBCAY-UHFFFAOYSA-N
MW757.72 g/mol
LogP8.68
Rot. Bonds8

About 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate

2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate (PubChem CID 157267531) has the molecular formula C40H42Cl2N6O5 and a molecular weight of 757.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
PubChem CID157267531
Molecular FormulaC40H42Cl2N6O5
Molecular Weight757.72 g/mol
Exact Mass756.26
IUPAC Name2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
SMILESCC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(Cl)cc1.CO.COC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(N(C)C(C)C)nc2c1
InChIInChI=1S/C20H20ClN3O2.C19H18ClN3O2.CH4O/c1-12(2)24(3)19-18(13-5-8-15(21)9-6-13)22-16-10-7-14(20(25)26-4)11-17(16)23-19;1-11(2)23(3)18-17(12-4-7-14(20)8-5-12)21-15-9-6-13(19(24)25)10-16(15)22-18;1-2/h5-12H,1-4H3;4-11H,1-3H3,(H,24,25);2H,1H3
InChIKeyAYDZYPHVQGBCAY-UHFFFAOYSA-N
XLogP8.68
TPSA141.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.72
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(4-acetamidophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 70665292
sodium;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
CID 158584817
2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 86670556
methyl 3-[methyl(propan-2-yl)amino]-2-(1-phenylpyrazol-4-yl)quinoxaline-6-carboxylate
CID 70664837
methyl 3-[methyl(propan-2-yl)amino]-2-(3-phenylfuran-2-yl)quinoxaline-6-carboxylate
CID 70665079
sodium;methane;(2-methoxyphenyl)boronic acid;2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(2-methoxyphenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;hydroxide
CID 161392371
(3-fluorophenyl)boronic acid;methyl 2-chloro-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate;methyl 2-(3-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 158870063
methyl 2-(7-methoxycarbonylquinoxalin-6-yl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 70664658
2-(2-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid
CID 50991308
3-[methyl-[(1S)-1-phenylethyl]amino]-2-phenylquinoxaline-6-carboxylic acid
CID 50991210
methyl 3-(bromomethyl)-2-(4-chlorophenyl)quinoxaline-6-carboxylate
CID 67985840
propyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 70661315

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate?
The IUPAC name of 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate (CID 157267531) is 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate.
What is the SMILES notation for 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate?
The canonical SMILES for 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate is CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(Cl)cc1.CO.COC(=O)c1ccc2nc(-c3ccc(Cl)cc3)c(N(C)C(C)C)nc2c1.
What is the InChIKey of 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate?
The InChIKey is AYDZYPHVQGBCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2.C19H18ClN3O2.CH4O/c1-12(2)24(3)19-18(13-5-8-15(21)9-6-13)22-16-10-7-14(20(25)26-4)11-17(16)23-19;1-11(2)23(3)18-17(12-4-7-14(20)8-5-12)21-15-9-6-13(19(24)25)10-16(15)22-18;1-2/h5-12H,1-4H3;4-11H,1-3H3,(H,24,25);2H,1H3.
What are the key properties of 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate?
2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate has a molecular weight of 757.72 g/mol, XLogP of 8.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylic acid;methanol;methyl 2-(4-chlorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate is sourced from PubChem (CID 157267531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).