2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole

C20H24N4O — CID 51137679

IUPAC2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc([C@H]2CCN(Cc3cnc4ccccc4c3)C2)o1
InChIInChI=1S/C20H24N4O/c1-20(2,3)19-23-22-18(25-19)16-8-9-24(13-16)12-14-10-15-6-4-5-7-17(15)21-11-14/h4-7,10-11,16H,8-9,12-13H2,1-3H3/t16-/m0/s1
InChIKeyLIKKUJDYEDEMGC-INIZCTEOSA-N
MW336.44 g/mol
LogP3.90
Rot. Bonds3

About 2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole

2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole (PubChem CID 51137679) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
PubChem CID51137679
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc([C@H]2CCN(Cc3cnc4ccccc4c3)C2)o1
InChIInChI=1S/C20H24N4O/c1-20(2,3)19-23-22-18(25-19)16-8-9-24(13-16)12-14-10-15-6-4-5-7-17(15)21-11-14/h4-7,10-11,16H,8-9,12-13H2,1-3H3/t16-/m0/s1
InChIKeyLIKKUJDYEDEMGC-INIZCTEOSA-N
XLogP3.90
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole (CID 51137679) is 2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole is CC(C)(C)c1nnc([C@H]2CCN(Cc3cnc4ccccc4c3)C2)o1.
What is the InChIKey of 2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole?
The InChIKey is LIKKUJDYEDEMGC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N4O/c1-20(2,3)19-23-22-18(25-19)16-8-9-24(13-16)12-14-10-15-6-4-5-7-17(15)21-11-14/h4-7,10-11,16H,8-9,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole?
2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole has a molecular weight of 336.44 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(3S)-1-(quinolin-3-ylmethyl)pyrrolidin-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 51137679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).