(2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

C25H30N2O5 — CID 75536406

IUPAC(2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESCOc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](CNCc4ccccc4OC)O3)no2)cc1
InChIInChI=1S/C25H30N2O5/c1-29-20-9-7-17(8-10-20)24-14-19(27-32-24)13-21-11-12-22(28)25(31-21)16-26-15-18-5-3-4-6-23(18)30-2/h3-10,14,21-22,25-26,28H,11-13,15-16H2,1-2H3/t21-,22-,25+/m0/s1
InChIKeyFTZUYAYPHPBXMD-WRALFONMSA-N
MW438.52 g/mol
LogP3.60
Rot. Bonds9

About (2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol

(2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (PubChem CID 75536406) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
PubChem CID75536406
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESCOc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](CNCc4ccccc4OC)O3)no2)cc1
InChIInChI=1S/C25H30N2O5/c1-29-20-9-7-17(8-10-20)24-14-19(27-32-24)13-21-11-12-22(28)25(31-21)16-26-15-18-5-3-4-6-23(18)30-2/h3-10,14,21-22,25-26,28H,11-13,15-16H2,1-2H3/t21-,22-,25+/m0/s1
InChIKeyFTZUYAYPHPBXMD-WRALFONMSA-N
XLogP3.60
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The IUPAC name of (2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (CID 75536406) is (2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is COc1ccc(-c2cc(C[C@@H]3CC[C@H](O)[C@@H](CNCc4ccccc4OC)O3)no2)cc1.
What is the InChIKey of (2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The InChIKey is FTZUYAYPHPBXMD-WRALFONMSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-29-20-9-7-17(8-10-20)24-14-19(27-32-24)13-21-11-12-22(28)25(31-21)16-26-15-18-5-3-4-6-23(18)30-2/h3-10,14,21-22,25-26,28H,11-13,15-16H2,1-2H3/t21-,22-,25+/m0/s1.
What are the key properties of (2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
(2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol has a molecular weight of 438.52 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-[[(2-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is sourced from PubChem (CID 75536406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).