N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide

C22H26N6O4 — CID 54638268

IUPACN-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide
SMILESCOc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)c3cnccn3)[C@H](CO)O2)nn1
InChIInChI=1S/C22H26N6O4/c1-31-20-5-3-2-4-16(20)19-13-28(27-26-19)11-8-15-6-7-17(21(14-29)32-15)25-22(30)18-12-23-9-10-24-18/h2-5,9-10,12-13,15,17,21,29H,6-8,11,14H2,1H3,(H,25,30)/t15-,17-,21+/m1/s1
InChIKeyWCJFLIIYNCSVNP-CEQIKUNHSA-N
MW438.49 g/mol
LogP1.47
Rot. Bonds8

About N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide

N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide (PubChem CID 54638268) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide
PubChem CID54638268
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC NameN-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide
SMILESCOc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)c3cnccn3)[C@H](CO)O2)nn1
InChIInChI=1S/C22H26N6O4/c1-31-20-5-3-2-4-16(20)19-13-28(27-26-19)11-8-15-6-7-17(21(14-29)32-15)25-22(30)18-12-23-9-10-24-18/h2-5,9-10,12-13,15,17,21,29H,6-8,11,14H2,1H3,(H,25,30)/t15-,17-,21+/m1/s1
InChIKeyWCJFLIIYNCSVNP-CEQIKUNHSA-N
XLogP1.47
TPSA124.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide (CID 54638268) is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide is COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)c3cnccn3)[C@H](CO)O2)nn1.
What is the InChIKey of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide?
The InChIKey is WCJFLIIYNCSVNP-CEQIKUNHSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-31-20-5-3-2-4-16(20)19-13-28(27-26-19)11-8-15-6-7-17(21(14-29)32-15)25-22(30)18-12-23-9-10-24-18/h2-5,9-10,12-13,15,17,21,29H,6-8,11,14H2,1H3,(H,25,30)/t15-,17-,21+/m1/s1.
What are the key properties of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide?
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 54638268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).