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

C37H35N7O4S — CID 6683185

IUPACN-[[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
SMILESC[C@H]1[C@@H](CSc2nnnn2C)O[C@@H](c2ccc(-c3cccc(CNC(=O)c4cnc5ccccc5n4)c3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C37H35N7O4S/c1-23-33(22-49-37-41-42-43-44(37)2)47-36(48-34(23)27-12-10-24(21-45)11-13-27)28-16-14-26(15-17-28)29-7-5-6-25(18-29)19-39-35(46)32-20-38-30-8-3-4-9-31(30)40-32/h3-18,20,23,33-34,36,45H,19,21-22H2,1-2H3,(H,39,46)/t23-,33+,34+,36+/m0/s1
InChIKeyPSKCMAIIEWCKEI-JVLBCSTBSA-N
MW673.80 g/mol
LogP5.83
Rot. Bonds10

About 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

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 (PubChem CID 6683185) has the molecular formula C37H35N7O4S and a molecular weight of 673.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID6683185
Molecular FormulaC37H35N7O4S
Molecular Weight673.80 g/mol
Exact Mass673.25
IUPAC NameN-[[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
SMILESC[C@H]1[C@@H](CSc2nnnn2C)O[C@@H](c2ccc(-c3cccc(CNC(=O)c4cnc5ccccc5n4)c3)cc2)O[C@H]1c1ccc(CO)cc1
InChIInChI=1S/C37H35N7O4S/c1-23-33(22-49-37-41-42-43-44(37)2)47-36(48-34(23)27-12-10-24(21-45)11-13-27)28-16-14-26(15-17-28)29-7-5-6-25(18-29)19-39-35(46)32-20-38-30-8-3-4-9-31(30)40-32/h3-18,20,23,33-34,36,45H,19,21-22H2,1-2H3,(H,39,46)/t23-,33+,34+,36+/m0/s1
InChIKeyPSKCMAIIEWCKEI-JVLBCSTBSA-N
XLogP5.83
TPSA137.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.80
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-[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
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
N-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]quinoxaline-2-carboxamide
CID 6705422
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]pyridine-3-carboxamide
CID 6683184
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-methyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]pyridine-3-carboxamide
CID 4061972
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-[(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
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]benzamide
CID 6686396
N-[[2-[4-[(2R,4S,5S,6R)-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 6692171
N-[[3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]acetamide
CID 3429069
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1[C@@H](CSc2nnnn2C)O[C@@H](c2ccc(-c3cccc(CNC(=O)c4cnc5ccccc5n4)c3)cc2)O[C@H]1c1ccc(CO)cc1.
What is the InChIKey of 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?
The InChIKey is PSKCMAIIEWCKEI-JVLBCSTBSA-N. The full InChI is InChI=1S/C37H35N7O4S/c1-23-33(22-49-37-41-42-43-44(37)2)47-36(48-34(23)27-12-10-24(21-45)11-13-27)28-16-14-26(15-17-28)29-7-5-6-25(18-29)19-39-35(46)32-20-38-30-8-3-4-9-31(30)40-32/h3-18,20,23,33-34,36,45H,19,21-22H2,1-2H3,(H,39,46)/t23-,33+,34+,36+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 673.80 g/mol, XLogP of 5.83, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6683185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).