methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate

C36H30BrN5O4 — CID 123277063

IUPACmethyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate
SMILESCCN(CCc1cccc(-c2nc3ccc(C(=O)OC)cc3nc2Br)c1)c1nc2cc(C(=O)OC)ccc2nc1-c1ccccc1
InChIInChI=1S/C36H30BrN5O4/c1-4-42(34-32(23-10-6-5-7-11-23)39-28-16-14-26(36(44)46-3)21-30(28)41-34)18-17-22-9-8-12-24(19-22)31-33(37)40-29-20-25(35(43)45-2)13-15-27(29)38-31/h5-16,19-21H,4,17-18H2,1-3H3
InChIKeyPIKONLKKOJLHBH-UHFFFAOYSA-N
MW676.57 g/mol
LogP7.31
Rot. Bonds9

About methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate

methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate (PubChem CID 123277063) has the molecular formula C36H30BrN5O4 and a molecular weight of 676.57 g/mol. Its IUPAC name is methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate
PubChem CID123277063
Molecular FormulaC36H30BrN5O4
Molecular Weight676.57 g/mol
Exact Mass675.15
IUPAC Namemethyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate
SMILESCCN(CCc1cccc(-c2nc3ccc(C(=O)OC)cc3nc2Br)c1)c1nc2cc(C(=O)OC)ccc2nc1-c1ccccc1
InChIInChI=1S/C36H30BrN5O4/c1-4-42(34-32(23-10-6-5-7-11-23)39-28-16-14-26(36(44)46-3)21-30(28)41-34)18-17-22-9-8-12-24(19-22)31-33(37)40-29-20-25(35(43)45-2)13-15-27(29)38-31/h5-16,19-21H,4,17-18H2,1-3H3
InChIKeyPIKONLKKOJLHBH-UHFFFAOYSA-N
XLogP7.31
TPSA107.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.57
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate with MolForge

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Related Compounds

3-(3,4-dihydroquinolin-1(2H)-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991018
3-(2-Methylpiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991022
3-(3-Methylmorpholino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991206
(S)-3-(Methyl(1-phenylethyl)amino)-2-phenylquinoxaline-6-carboxylic acid
CID 50991210
Butyl 2-(4-fluorophenyl)-3-(piperidin-1-yl)quinoxaline-6-carboxylate
CID 50991398
2-(4-Fluorophenyl)-3-(3-(methoxymethyl)piperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50991399
2-(4-Fluorophenyl)-3-(3-methylpiperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50991402
2-Phenyl-3-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)quinoxaline-6-carboxylic Acid
CID 50991863
3-Morpholino-2-phenylquinoxaline-6-carboxylic acid
CID 50992023
2-Phenyl-3-(4-phenylpiperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50992024
2-Phenyl-3-(piperidin-1-yl)quinoxaline-6-carboxylic acid
CID 50992107
2-Phenyl-3-(4-(quinolin-2-yl)piperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992204

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate?
The IUPAC name of methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate (CID 123277063) is methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate is CCN(CCc1cccc(-c2nc3ccc(C(=O)OC)cc3nc2Br)c1)c1nc2cc(C(=O)OC)ccc2nc1-c1ccccc1.
What is the InChIKey of methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate?
The InChIKey is PIKONLKKOJLHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30BrN5O4/c1-4-42(34-32(23-10-6-5-7-11-23)39-28-16-14-26(36(44)46-3)21-30(28)41-34)18-17-22-9-8-12-24(19-22)31-33(37)40-29-20-25(35(43)45-2)13-15-27(29)38-31/h5-16,19-21H,4,17-18H2,1-3H3.
What are the key properties of methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate?
methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate has a molecular weight of 676.57 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-(3-bromo-6-methoxycarbonylquinoxalin-2-yl)phenyl]ethyl-ethylamino]-2-phenylquinoxaline-6-carboxylate is sourced from PubChem (CID 123277063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).