N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide

C40H36N4O4S — CID 6688240

IUPACN-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
SMILESC[C@@H]1[C@H](CSc2ccccn2)O[C@H](c2ccc(-c3cccc(CNC(=O)c4cnc5ccccc5n4)c3)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C40H36N4O4S/c1-26-36(25-49-37-11-4-5-20-41-37)47-40(48-38(26)30-14-12-27(24-45)13-15-30)31-18-16-29(17-19-31)32-8-6-7-28(21-32)22-43-39(46)35-23-42-33-9-2-3-10-34(33)44-35/h2-21,23,26,36,38,40,45H,22,24-25H2,1H3,(H,43,46)/t26-,36+,38+,40+/m1/s1
InChIKeyPIFZMJALLJYGHN-BPDJNETESA-N
MW668.82 g/mol
LogP7.70
Rot. Bonds10

About N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide

N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (PubChem CID 6688240) has the molecular formula C40H36N4O4S and a molecular weight of 668.82 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
PubChem CID6688240
Molecular FormulaC40H36N4O4S
Molecular Weight668.82 g/mol
Exact Mass668.25
IUPAC NameN-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
SMILESC[C@@H]1[C@H](CSc2ccccn2)O[C@H](c2ccc(-c3cccc(CNC(=O)c4cnc5ccccc5n4)c3)cc2)O[C@@H]1c1ccc(CO)cc1
InChIInChI=1S/C40H36N4O4S/c1-26-36(25-49-37-11-4-5-20-41-37)47-40(48-38(26)30-14-12-27(24-45)13-15-30)31-18-16-29(17-19-31)32-8-6-7-28(21-32)22-43-39(46)35-23-42-33-9-2-3-10-34(33)44-35/h2-21,23,26,36,38,40,45H,22,24-25H2,1H3,(H,43,46)/t26-,36+,38+,40+/m1/s1
InChIKeyPIFZMJALLJYGHN-BPDJNETESA-N
XLogP7.70
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-[[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-[4-[3-[(quinoxaline-2-carbonylamino)methyl]phenyl]phenyl]-1,3-dioxan-4-yl]methylsulfanyl]pyridine-3-carboxylic acid
CID 3274574
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6683185
1-benzyl-3-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 6688253
N-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 4164486
N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6691573
N-[3-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6682452
N-[[3-[4-[(2S,4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylmethyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6686402
4-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylamino]-4-oxobutanoic acid
CID 4990561
N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[[methyl-[(1S)-1-phenylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6689619
1-benzyl-3-[[3-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
CID 4073512
N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]methyl]-5-methyl-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide
CID 6690998
ethyl 2-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methylcarbamoylamino]acetate
CID 4990567

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?
The IUPAC name of N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide (CID 6688240) is N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is C[C@@H]1[C@H](CSc2ccccn2)O[C@H](c2ccc(-c3cccc(CNC(=O)c4cnc5ccccc5n4)c3)cc2)O[C@@H]1c1ccc(CO)cc1.
What is the InChIKey of N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?
The InChIKey is PIFZMJALLJYGHN-BPDJNETESA-N. The full InChI is InChI=1S/C40H36N4O4S/c1-26-36(25-49-37-11-4-5-20-41-37)47-40(48-38(26)30-14-12-27(24-45)13-15-30)31-18-16-29(17-19-31)32-8-6-7-28(21-32)22-43-39(46)35-23-42-33-9-2-3-10-34(33)44-35/h2-21,23,26,36,38,40,45H,22,24-25H2,1H3,(H,43,46)/t26-,36+,38+,40+/m1/s1.
What are the key properties of N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide?
N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide has a molecular weight of 668.82 g/mol, XLogP of 7.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(pyridin-2-ylsulfanylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]quinoxaline-2-carboxamide is sourced from PubChem (CID 6688240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).