N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

C37H38N4O6 — CID 6704894

IUPACN-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
SMILESC[C@H]1[C@@H](CN(C)C[C@@H](O)c2cccc(O)c2)O[C@@H](c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C37H38N4O6/c1-23-34(21-41(2)20-33(44)27-6-5-7-29(43)18-27)46-37(47-35(23)25-12-10-24(22-42)11-13-25)26-14-16-28(17-15-26)39-36(45)32-19-38-30-8-3-4-9-31(30)40-32/h3-19,23,33-35,37,42-44H,20-22H2,1-2H3,(H,39,45)/t23-,33+,34+,35+,37+/m0/s1
InChIKeyIPSWSLNOCLBPEX-MRRWLZFUSA-N
MW634.73 g/mol
LogP5.54
Rot. Bonds10

About N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide

N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 6704894) has the molecular formula C37H38N4O6 and a molecular weight of 634.73 g/mol. Its IUPAC name is N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
PubChem CID6704894
Molecular FormulaC37H38N4O6
Molecular Weight634.73 g/mol
Exact Mass634.28
IUPAC NameN-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
SMILESC[C@H]1[C@@H](CN(C)C[C@@H](O)c2cccc(O)c2)O[C@@H](c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C37H38N4O6/c1-23-34(21-41(2)20-33(44)27-6-5-7-29(43)18-27)46-37(47-35(23)25-12-10-24(22-42)11-13-25)26-14-16-28(17-15-26)39-36(45)32-19-38-30-8-3-4-9-31(30)40-32/h3-19,23,33-35,37,42-44H,20-22H2,1-2H3,(H,39,45)/t23-,33+,34+,35+,37+/m0/s1
InChIKeyIPSWSLNOCLBPEX-MRRWLZFUSA-N
XLogP5.54
TPSA137.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide with MolForge

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Related Compounds

N-[[3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6691918
1-benzyl-3-[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]urea
CID 6706007
1-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 3573278
N-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6704850
N-[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 4076977
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 4102930
N-[[4-[(2R,4R,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6702937
2,2,2-trichloro-N-[[4-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6691888
2,2,2-trichloro-N-[3-[(2R,4R,5S,6S)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]acetamide
CID 6691865
ethyl 2-[[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]carbamoylamino]acetate
CID 6704903
2-[[(2R,4R,5S,6S)-6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-(quinoxaline-2-carbonylamino)phenyl]-1,3-dioxan-4-yl]methylsulfanyl]benzoic acid
CID 6705708
N-[4-[4-[[[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3509109

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 6704894) is N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is C[C@H]1[C@@H](CN(C)C[C@@H](O)c2cccc(O)c2)O[C@@H](c2ccc(NC(=O)c3cnc4ccccc4n3)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
The InChIKey is IPSWSLNOCLBPEX-MRRWLZFUSA-N. The full InChI is InChI=1S/C37H38N4O6/c1-23-34(21-41(2)20-33(44)27-6-5-7-29(43)18-27)46-37(47-35(23)25-12-10-24(22-42)11-13-25)26-14-16-28(17-15-26)39-36(45)32-19-38-30-8-3-4-9-31(30)40-32/h3-19,23,33-35,37,42-44H,20-22H2,1-2H3,(H,39,45)/t23-,33+,34+,35+,37+/m0/s1.
What are the key properties of N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 634.73 g/mol, XLogP of 5.54, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,4S,5R,6R)-4-[[[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]methyl]-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6704894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).