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

C37H38N4O5 — CID 6701925

IUPACN-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
SMILESC[C@H]([C@@H](O)c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)c3cnc4ccccc4n3)c2)O1
InChIInChI=1S/C37H38N4O5/c1-24(35(43)27-9-4-3-5-10-27)41(2)22-30-20-34(26-17-15-25(23-42)16-18-26)46-37(45-30)28-11-8-12-29(19-28)39-36(44)33-21-38-31-13-6-7-14-32(31)40-33/h3-19,21,24,30,34-35,37,42-43H,20,22-23H2,1-2H3,(H,39,44)/t24-,30-,34+,35-,37+/m1/s1
InChIKeyJAVJQGNSGQSDRC-SLBWLRFZSA-N
MW618.73 g/mol
LogP5.97
Rot. Bonds10

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

N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (PubChem CID 6701925) has the molecular formula C37H38N4O5 and a molecular weight of 618.73 g/mol. Its IUPAC name is N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
PubChem CID6701925
Molecular FormulaC37H38N4O5
Molecular Weight618.73 g/mol
Exact Mass618.28
IUPAC NameN-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
SMILESC[C@H]([C@@H](O)c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)c3cnc4ccccc4n3)c2)O1
InChIInChI=1S/C37H38N4O5/c1-24(35(43)27-9-4-3-5-10-27)41(2)22-30-20-34(26-17-15-25(23-42)16-18-26)46-37(45-30)28-11-8-12-29(19-28)39-36(44)33-21-38-31-13-6-7-14-32(31)40-33/h3-19,21,24,30,34-35,37,42-43H,20,22-23H2,1-2H3,(H,39,44)/t24-,30-,34+,35-,37+/m1/s1
InChIKeyJAVJQGNSGQSDRC-SLBWLRFZSA-N
XLogP5.97
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

2,3,4,5,6-pentafluoro-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]benzamide
CID 6701922
2,2,2-trichloro-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]acetamide
CID 6701918
N-[3-[(2S,4S,6R)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6698299
1-ethyl-3-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 6702042
N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(phenylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6699288
N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6700935
6-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-6-oxohexanoic acid
CID 6678161
5-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]anilino]-5-oxopentanoic acid
CID 6678158
N-[[4-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6695243
N'-hydroxy-N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]hexanediamide
CID 6674490
N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(2-methoxyphenyl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6701045
N'-hydroxy-N-[3-[4-[4-(hydroxymethyl)phenyl]-6-[[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]heptanediamide
CID 3539068

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide (CID 6701925) is N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is C[C@H]([C@@H](O)c1ccccc1)N(C)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2cccc(NC(=O)c3cnc4ccccc4n3)c2)O1.
What is the InChIKey of N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
The InChIKey is JAVJQGNSGQSDRC-SLBWLRFZSA-N. The full InChI is InChI=1S/C37H38N4O5/c1-24(35(43)27-9-4-3-5-10-27)41(2)22-30-20-34(26-17-15-25(23-42)16-18-26)46-37(45-30)28-11-8-12-29(19-28)39-36(44)33-21-38-31-13-6-7-14-32(31)40-33/h3-19,21,24,30,34-35,37,42-43H,20,22-23H2,1-2H3,(H,39,44)/t24-,30-,34+,35-,37+/m1/s1.
What are the key properties of N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide?
N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide has a molecular weight of 618.73 g/mol, XLogP of 5.97, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6701925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).