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

C23H28N6O4 — CID 54640954

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

1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea (PubChem CID 54640954) 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-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea
• PubChem CID: 54640954
• Molecular Formula: C23H28N6O4
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.22
• IUPAC Name: 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea
• SMILES: COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3cccnc3)nn2)O[C@H]1CO
• InChI: InChI=1S/C23H28N6O4/c1-32-21-7-3-2-6-18(21)25-23(31)26-19-9-8-17(33-22(19)15-30)10-12-29-14-20(27-28-29)16-5-4-11-24-13-16/h2-7,11,13-14,17,19,22,30H,8-10,12,15H2,1H3,(H2,25,26,31)/t17-,19-,22-/m0/s1
• InChIKey: IYNBDOOKZCJAQL-JLMWRMLUSA-N
• XLogP: 2.47
• TPSA: 123.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea?

The IUPAC name of 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea (CID 54640954) is 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea.

What is the SMILES notation for 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea?

The canonical SMILES for 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CCn2cc(-c3cccnc3)nn2)O[C@H]1CO.

What is the InChIKey of 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea?

The InChIKey is IYNBDOOKZCJAQL-JLMWRMLUSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-32-21-7-3-2-6-18(21)25-23(31)26-19-9-8-17(33-22(19)15-30)10-12-29-14-20(27-28-29)16-5-4-11-24-13-16/h2-7,11,13-14,17,19,22,30H,8-10,12,15H2,1H3,(H2,25,26,31)/t17-,19-,22-/m0/s1.

What are the key properties of 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea?

1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-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-3-yltriazol-1-yl)ethyl]oxan-3-yl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 54640954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).