3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole

C21H24N4O4 — CID 95849665

IUPAC3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(CN2CC[C@H](c3nc(-c4cccnc4)no3)C2)c(OC)c1OC
InChIInChI=1S/C21H24N4O4/c1-26-17-7-6-15(18(27-2)19(17)28-3)12-25-10-8-16(13-25)21-23-20(24-29-21)14-5-4-9-22-11-14/h4-7,9,11,16H,8,10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyVBNXRHKRTGXQFH-INIZCTEOSA-N
MW396.45 g/mol
LogP3.15
Rot. Bonds7

About 3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole

3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 95849665) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID95849665
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(CN2CC[C@H](c3nc(-c4cccnc4)no3)C2)c(OC)c1OC
InChIInChI=1S/C21H24N4O4/c1-26-17-7-6-15(18(27-2)19(17)28-3)12-25-10-8-16(13-25)21-23-20(24-29-21)14-5-4-9-22-11-14/h4-7,9,11,16H,8,10,12-13H2,1-3H3/t16-/m0/s1
InChIKeyVBNXRHKRTGXQFH-INIZCTEOSA-N
XLogP3.15
TPSA82.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-pyridin-3-yl-5-[(3R)-1-(quinolin-4-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 92576526
3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 127244661
5-[(3S)-1-benzylpyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849653
5-[(3R)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 95849658
3-(4-methylphenyl)-5-[(3S)-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95830116
3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 92552733
5-[[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-pyridin-3-yl-1,2-oxazole
CID 135089018
5-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-3-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 46987468
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 74506554
5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 95830030
1-[7-methoxy-1-[2-methyl-3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]ethanone
CID 58967813
3-(3-methoxyphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 110259393

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 95849665) is 3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole is COc1ccc(CN2CC[C@H](c3nc(-c4cccnc4)no3)C2)c(OC)c1OC.
What is the InChIKey of 3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is VBNXRHKRTGXQFH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-26-17-7-6-15(18(27-2)19(17)28-3)12-25-10-8-16(13-25)21-23-20(24-29-21)14-5-4-9-22-11-14/h4-7,9,11,16H,8,10,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 396.45 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 95849665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).