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

C24H29N5O4 — CID 54644052

IUPAC1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4)nn3)O[C@H]2CO)cc1
InChIInChI=1S/C24H29N5O4/c1-32-19-9-7-18(8-10-19)25-24(31)26-21-12-11-20(33-23(21)16-30)13-14-29-15-22(27-28-29)17-5-3-2-4-6-17/h2-10,15,20-21,23,30H,11-14,16H2,1H3,(H2,25,26,31)/t20-,21-,23-/m0/s1
InChIKeyUUZPIDYGQWUWPP-FUDKSRODSA-N
MW451.53 g/mol
LogP3.07
Rot. Bonds8

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

1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea (PubChem CID 54644052) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
PubChem CID54644052
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4)nn3)O[C@H]2CO)cc1
InChIInChI=1S/C24H29N5O4/c1-32-19-9-7-18(8-10-19)25-24(31)26-21-12-11-20(33-23(21)16-30)13-14-29-15-22(27-28-29)17-5-3-2-4-6-17/h2-10,15,20-21,23,30H,11-14,16H2,1H3,(H2,25,26,31)/t20-,21-,23-/m0/s1
InChIKeyUUZPIDYGQWUWPP-FUDKSRODSA-N
XLogP3.07
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea (CID 54644052) is 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-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-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCn3cc(-c4ccccc4)nn3)O[C@H]2CO)cc1.
What is the InChIKey of 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea?
The InChIKey is UUZPIDYGQWUWPP-FUDKSRODSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-32-19-9-7-18(8-10-19)25-24(31)26-21-12-11-20(33-23(21)16-30)13-14-29-15-22(27-28-29)17-5-3-2-4-6-17/h2-10,15,20-21,23,30H,11-14,16H2,1H3,(H2,25,26,31)/t20-,21-,23-/m0/s1.
What are the key properties of 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea?
1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea has a molecular weight of 451.53 g/mol, XLogP of 3.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-3-yl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 54644052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).