(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol

C23H25N3O7 — CID 26744475

IUPAC(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c(OC)c1OC
InChIInChI=1S/C23H25N3O7/c1-28-18-7-5-14(20(29-2)21(18)30-3)10-26-11-15(27)9-16(26)23-24-22(25-33-23)13-4-6-17-19(8-13)32-12-31-17/h4-8,15-16,27H,9-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyFHNXXBJVTZOLQJ-CVEARBPZSA-N
MW455.47 g/mol
LogP2.80
Rot. Bonds7

About (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol

(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol (PubChem CID 26744475) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
PubChem CID26744475
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c(OC)c1OC
InChIInChI=1S/C23H25N3O7/c1-28-18-7-5-14(20(29-2)21(18)30-3)10-26-11-15(27)9-16(26)23-24-22(25-33-23)13-4-6-17-19(8-13)32-12-31-17/h4-8,15-16,27H,9-12H2,1-3H3/t15-,16+/m1/s1
InChIKeyFHNXXBJVTZOLQJ-CVEARBPZSA-N
XLogP2.80
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol
CID 26744429
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 74506554
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-(cyclopropylmethyl)pyrrolidin-3-ol
CID 74507308
(3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 26744040
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-cyclohexylpyrrolidin-3-ol
CID 74507272
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol
CID 26744170
1-[(4-methoxyphenyl)methyl]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506824
4-[[4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 74507350
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol
CID 26744162
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163146866
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol
CID 163121104
1-benzyl-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74506708

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol (CID 26744475) is (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol is COc1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)c(OC)c1OC.
What is the InChIKey of (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is FHNXXBJVTZOLQJ-CVEARBPZSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-28-18-7-5-14(20(29-2)21(18)30-3)10-26-11-15(27)9-16(26)23-24-22(25-33-23)13-4-6-17-19(8-13)32-12-31-17/h4-8,15-16,27H,9-12H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol?
(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 455.47 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 26744475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).