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

C25H30N2O5 — CID 75536399

IUPAC(2R,3S,6S)-2-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESCOc1ccc(CNC[C@H]2O[C@H](Cc3cc(-c4ccc(OC)cc4)on3)CC[C@@H]2O)cc1
InChIInChI=1S/C25H30N2O5/c1-29-20-7-3-17(4-8-20)15-26-16-25-23(28)12-11-22(31-25)13-19-14-24(32-27-19)18-5-9-21(30-2)10-6-18/h3-10,14,22-23,25-26,28H,11-13,15-16H2,1-2H3/t22-,23-,25+/m0/s1
InChIKeyCYBWPIUPVOYFFD-SONWIMMPSA-N
MW438.52 g/mol
LogP3.60
Rot. Bonds9

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

(2R,3S,6S)-2-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (PubChem CID 75536399) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (2R,3S,6S)-2-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
PubChem CID75536399
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(2R,3S,6S)-2-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
SMILESCOc1ccc(CNC[C@H]2O[C@H](Cc3cc(-c4ccc(OC)cc4)on3)CC[C@@H]2O)cc1
InChIInChI=1S/C25H30N2O5/c1-29-20-7-3-17(4-8-20)15-26-16-25-23(28)12-11-22(31-25)13-19-14-24(32-27-19)18-5-9-21(30-2)10-6-18/h3-10,14,22-23,25-26,28H,11-13,15-16H2,1-2H3/t22-,23-,25+/m0/s1
InChIKeyCYBWPIUPVOYFFD-SONWIMMPSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 3242918
CID 3242918
CID 11957211
CID 11957211
CID 16009106
CID 16009106
CID 5272159
CID 5272159
CID 3245184
CID 3245184
CID 5309268
CID 5309268
CID 6622707
CID 6622707
CID 16009088
CID 16009088
CID 16009108
CID 16009108
CID 16188057
CID 16188057
CID 75366945
CID 75366945
CID 75536255
CID 75536255

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The IUPAC name of (2R,3S,6S)-2-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (CID 75536399) is (2R,3S,6S)-2-[[(4-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-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-2-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is COc1ccc(CNC[C@H]2O[C@H](Cc3cc(-c4ccc(OC)cc4)on3)CC[C@@H]2O)cc1.
What is the InChIKey of (2R,3S,6S)-2-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The InChIKey is CYBWPIUPVOYFFD-SONWIMMPSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-29-20-7-3-17(4-8-20)15-26-16-25-23(28)12-11-22(31-25)13-19-14-24(32-27-19)18-5-9-21(30-2)10-6-18/h3-10,14,22-23,25-26,28H,11-13,15-16H2,1-2H3/t22-,23-,25+/m0/s1.
What are the key properties of (2R,3S,6S)-2-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
(2R,3S,6S)-2-[[(4-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-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is sourced from PubChem (CID 75536399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).