[6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

C40H38N6O4 — CID 177345083

IUPAC[6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2cc(C(=O)N3CC[C@@H](c4nc(CCc5ccccc5)no4)C3)ccc2c1)N1CC[C@@H](c2nc(CCc3ccccc3)no2)C1
InChIInChI=1S/C40H38N6O4/c47-39(45-21-19-33(25-45)37-41-35(43-49-37)17-11-27-7-3-1-4-8-27)31-15-13-30-24-32(16-14-29(30)23-31)40(48)46-22-20-34(26-46)38-42-36(44-50-38)18-12-28-9-5-2-6-10-28/h1-10,13-16,23-24,33-34H,11-12,17-22,25-26H2/t33-,34-/m1/s1
InChIKeyIZEZKOIOOYRAIU-KKLWWLSJSA-N
MW666.78 g/mol
LogP6.44
Rot. Bonds10

About [6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone

[6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 177345083) has the molecular formula C40H38N6O4 and a molecular weight of 666.78 g/mol. Its IUPAC name is [6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
PubChem CID177345083
Molecular FormulaC40H38N6O4
Molecular Weight666.78 g/mol
Exact Mass666.30
IUPAC Name[6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc2cc(C(=O)N3CC[C@@H](c4nc(CCc5ccccc5)no4)C3)ccc2c1)N1CC[C@@H](c2nc(CCc3ccccc3)no2)C1
InChIInChI=1S/C40H38N6O4/c47-39(45-21-19-33(25-45)37-41-35(43-49-37)17-11-27-7-3-1-4-8-27)31-15-13-30-24-32(16-14-29(30)23-31)40(48)46-22-20-34(26-46)38-42-36(44-50-38)18-12-28-9-5-2-6-10-28/h1-10,13-16,23-24,33-34H,11-12,17-22,25-26H2/t33-,34-/m1/s1
InChIKeyIZEZKOIOOYRAIU-KKLWWLSJSA-N
XLogP6.44
TPSA118.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 177345071
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 121092943
(3,4-dimethylphenyl)-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129348913
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-phenoxyphenyl)methanone
CID 121093064
[6-[(2S,4R)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 177345130
[3-(3-benzyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-(4-fluorophenyl)methanone
CID 121092950
[3-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 56728060
[3-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(furan-2-yl)methanone
CID 56728046
1,3-benzodioxol-5-yl-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 70715745
[3-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110224452
3H-benzimidazol-5-yl-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 87053044
[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(4-phenylphenyl)methanone
CID 47061019

Frequently Asked Questions

What is the IUPAC name of [6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of [6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone (CID 177345083) is [6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is O=C(c1ccc2cc(C(=O)N3CC[C@@H](c4nc(CCc5ccccc5)no4)C3)ccc2c1)N1CC[C@@H](c2nc(CCc3ccccc3)no2)C1.
What is the InChIKey of [6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is IZEZKOIOOYRAIU-KKLWWLSJSA-N. The full InChI is InChI=1S/C40H38N6O4/c47-39(45-21-19-33(25-45)37-41-35(43-49-37)17-11-27-7-3-1-4-8-27)31-15-13-30-24-32(16-14-29(30)23-31)40(48)46-22-20-34(26-46)38-42-36(44-50-38)18-12-28-9-5-2-6-10-28/h1-10,13-16,23-24,33-34H,11-12,17-22,25-26H2/t33-,34-/m1/s1.
What are the key properties of [6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone?
[6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 666.78 g/mol, XLogP of 6.44, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]naphthalen-2-yl]-[(3R)-3-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 177345083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).