1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea

C23H28N6O4 — CID 54639263

IUPAC1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@H]2CO)cc1
InChIInChI=1S/C23H28N6O4/c1-32-17-7-5-16(6-8-17)25-23(31)26-20-10-9-18(33-22(20)15-30)11-13-29-14-21(27-28-29)19-4-2-3-12-24-19/h2-8,12,14,18,20,22,30H,9-11,13,15H2,1H3,(H2,25,26,31)/t18-,20-,22-/m0/s1
InChIKeyYPLZJHKSEUDEKT-VCOUNFBDSA-N
MW452.52 g/mol
LogP2.47
Rot. Bonds8

About 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea

1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea (PubChem CID 54639263) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
PubChem CID54639263
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@H]2CO)cc1
InChIInChI=1S/C23H28N6O4/c1-32-17-7-5-16(6-8-17)25-23(31)26-20-10-9-18(33-22(20)15-30)11-13-29-14-21(27-28-29)19-4-2-3-12-24-19/h2-8,12,14,18,20,22,30H,9-11,13,15H2,1H3,(H2,25,26,31)/t18-,20-,22-/m0/s1
InChIKeyYPLZJHKSEUDEKT-VCOUNFBDSA-N
XLogP2.47
TPSA123.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea (CID 54639263) is 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccn4)nn3)O[C@H]2CO)cc1.
What is the InChIKey of 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is YPLZJHKSEUDEKT-VCOUNFBDSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-32-17-7-5-16(6-8-17)25-23(31)26-20-10-9-18(33-22(20)15-30)11-13-29-14-21(27-28-29)19-4-2-3-12-24-19/h2-8,12,14,18,20,22,30H,9-11,13,15H2,1H3,(H2,25,26,31)/t18-,20-,22-/m0/s1.
What are the key properties of 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea?
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 452.52 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-2-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 54639263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).