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

C21H31N3O4 — CID 100584360

IUPAC(2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol
SMILESCOc1ccc(CNC[C@H]2O[C@H](Cc3cc(CN(C)C)on3)CC[C@@H]2O)cc1
InChIInChI=1S/C21H31N3O4/c1-24(2)14-19-11-16(23-28-19)10-18-8-9-20(25)21(27-18)13-22-12-15-4-6-17(26-3)7-5-15/h4-7,11,18,20-22,25H,8-10,12-14H2,1-3H3/t18-,20-,21+/m0/s1
InChIKeyCNIAHGWQSIIAAA-SESVDKBCSA-N
MW389.50 g/mol
LogP1.99
Rot. Bonds9

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

(2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol (PubChem CID 100584360) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol
PubChem CID100584360
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol
SMILESCOc1ccc(CNC[C@H]2O[C@H](Cc3cc(CN(C)C)on3)CC[C@@H]2O)cc1
InChIInChI=1S/C21H31N3O4/c1-24(2)14-19-11-16(23-28-19)10-18-8-9-20(25)21(27-18)13-22-12-15-4-6-17(26-3)7-5-15/h4-7,11,18,20-22,25H,8-10,12-14H2,1-3H3/t18-,20-,21+/m0/s1
InChIKeyCNIAHGWQSIIAAA-SESVDKBCSA-N
XLogP1.99
TPSA79.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[[(4-methoxyphenyl)methylamino]methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 162789842
2-[(benzylamino)methyl]-6-[[5-(phenoxymethyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 162789947
N-[[(2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]cyclobutanecarboxamide
CID 75366920
2-[(1H-indol-3-ylmethylamino)methyl]-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 162806642
6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-[(propan-2-ylamino)methyl]oxan-3-ol
CID 162800550
6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-2-[(dimethylamino)methyl]oxan-3-ol
CID 163048202
N-[[3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]-4-methoxybenzamide
CID 162789869
(2R,3S,6S)-6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(propan-2-ylamino)methyl]oxan-3-ol
CID 86769373
6-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-2-[(piperidin-4-ylamino)methyl]oxan-3-ol
CID 163057718
N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]pyrazine-2-carboxamide
CID 75367017
4-[[(4-methoxyphenyl)methylamino]methyl]cyclohexan-1-amine
CID 115213420
(2R,3S,6S)-2-[(cyclopropylmethylamino)methyl]-6-[[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methyl]oxan-3-ol
CID 75536267

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol?
The IUPAC name of (2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol (CID 100584360) is (2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol.
What is the SMILES notation for (2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol?
The canonical SMILES for (2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol is COc1ccc(CNC[C@H]2O[C@H](Cc3cc(CN(C)C)on3)CC[C@@H]2O)cc1.
What is the InChIKey of (2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol?
The InChIKey is CNIAHGWQSIIAAA-SESVDKBCSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-24(2)14-19-11-16(23-28-19)10-18-8-9-20(25)21(27-18)13-22-12-15-4-6-17(26-3)7-5-15/h4-7,11,18,20-22,25H,8-10,12-14H2,1-3H3/t18-,20-,21+/m0/s1.
What are the key properties of (2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol?
(2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol has a molecular weight of 389.50 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-6-[[5-[(dimethylamino)methyl]-1,2-oxazol-3-yl]methyl]-2-[[(4-methoxyphenyl)methylamino]methyl]oxan-3-ol is sourced from PubChem (CID 100584360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).