N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide

C21H24N6O3 — CID 54641980

IUPACN-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1cccnc1
InChIInChI=1S/C21H24N6O3/c28-14-20-18(24-21(29)15-4-3-9-22-12-15)7-6-16(30-20)8-11-27-13-19(25-26-27)17-5-1-2-10-23-17/h1-5,9-10,12-13,16,18,20,28H,6-8,11,14H2,(H,24,29)/t16-,18-,20+/m1/s1
InChIKeyXQWUCJXIGZVGRN-POAQFYNOSA-N
MW408.46 g/mol
LogP1.46
Rot. Bonds7

About N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide

N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide (PubChem CID 54641980) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide
PubChem CID54641980
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC NameN-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide
SMILESO=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1cccnc1
InChIInChI=1S/C21H24N6O3/c28-14-20-18(24-21(29)15-4-3-9-22-12-15)7-6-16(30-20)8-11-27-13-19(25-26-27)17-5-1-2-10-23-17/h1-5,9-10,12-13,16,18,20,28H,6-8,11,14H2,(H,24,29)/t16-,18-,20+/m1/s1
InChIKeyXQWUCJXIGZVGRN-POAQFYNOSA-N
XLogP1.46
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide (CID 54641980) is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide is O=C(N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO)c1cccnc1.
What is the InChIKey of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide?
The InChIKey is XQWUCJXIGZVGRN-POAQFYNOSA-N. The full InChI is InChI=1S/C21H24N6O3/c28-14-20-18(24-21(29)15-4-3-9-22-12-15)7-6-16(30-20)8-11-27-13-19(25-26-27)17-5-1-2-10-23-17/h1-5,9-10,12-13,16,18,20,28H,6-8,11,14H2,(H,24,29)/t16-,18-,20+/m1/s1.
What are the key properties of N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide?
N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide has a molecular weight of 408.46 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54641980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).