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

C33H38N2O6 — CID 75536212

IUPAC(2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]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](CN(Cc4cccc(OC)c4)Cc4cccc(OC)c4)O3)no2)cc1
InChIInChI=1S/C33H38N2O6/c1-37-27-12-10-25(11-13-27)32-19-26(34-41-32)18-30-14-15-31(36)33(40-30)22-35(20-23-6-4-8-28(16-23)38-2)21-24-7-5-9-29(17-24)39-3/h4-13,16-17,19,30-31,33,36H,14-15,18,20-22H2,1-3H3/t30-,31-,33+/m0/s1
InChIKeyYRBLKUWNZCPULN-MZSJJGOWSA-N
MW558.68 g/mol
LogP5.52
Rot. Bonds12

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

(2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (PubChem CID 75536212) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
PubChem CID75536212
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Name(2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]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](CN(Cc4cccc(OC)c4)Cc4cccc(OC)c4)O3)no2)cc1
InChIInChI=1S/C33H38N2O6/c1-37-27-12-10-25(11-13-27)32-19-26(34-41-32)18-30-14-15-31(36)33(40-30)22-35(20-23-6-4-8-28(16-23)38-2)21-24-7-5-9-29(17-24)39-3/h4-13,16-17,19,30-31,33,36H,14-15,18,20-22H2,1-3H3/t30-,31-,33+/m0/s1
InChIKeyYRBLKUWNZCPULN-MZSJJGOWSA-N
XLogP5.52
TPSA86.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

1-Benzhydryl-4-{[5-(3,4-dimethoxyphenyl)isoxazol-3-yl]carbonyl}piperazine
CID 3237858
5-[4-[(3-Methoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 164609256
5-[4-[(3,5-Dimethoxyphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 164611148
3-[[4-[[4-(Trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-5-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]-1,2-oxazole
CID 164617694
4-{[5-(3,4-Dimethoxyphenyl)isoxazol-3-yl]carbonyl}morpholine
CID 3235804
1-Propanamine, N,N-dimethyl-3-[4-(3-phenyl-5-isoxazolyl)phenoxy]-
CID 9836859
1-Methyl-4-{3-[4-(3-phenyl-isoxazol-5-yl)-phenoxy]-propyl}-piperazine
CID 10292991
1-(Diethylamino)-3-(5-methoxy-2-(3-phenylisoxazol-5-yl)phenoxy)propan-2-ol
CID 54582457
1-(5-Methoxy-2-(3-phenylisoxazol-5-yl)phenoxy)-3-(piperidin-1-yl)propan-2-ol
CID 54586309
(2R,3S,6S)-2-(diethylaminomethyl)-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75366948
5-[4-[(4-Methylphenyl)methoxy]phenyl]-3-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1,2-oxazole
CID 164623068
(2R,3S,6S)-2-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75536399

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The IUPAC name of (2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol (CID 75536212) is (2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]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](CN(Cc4cccc(OC)c4)Cc4cccc(OC)c4)O3)no2)cc1.
What is the InChIKey of (2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
The InChIKey is YRBLKUWNZCPULN-MZSJJGOWSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-37-27-12-10-25(11-13-27)32-19-26(34-41-32)18-30-14-15-31(36)33(40-30)22-35(20-23-6-4-8-28(16-23)38-2)21-24-7-5-9-29(17-24)39-3/h4-13,16-17,19,30-31,33,36H,14-15,18,20-22H2,1-3H3/t30-,31-,33+/m0/s1.
What are the key properties of (2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol?
(2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol has a molecular weight of 558.68 g/mol, XLogP of 5.52, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-[[bis[(3-methoxyphenyl)methyl]amino]methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol is sourced from PubChem (CID 75536212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).