[4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone

C42H50N6O4 — CID 177345064

IUPAC[4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESO=C(C1CCC(C(=O)N2CC3(CC3)C[C@H]2c2nc(CCCc3ccccc3)no2)CC1)N1CC2(CC2)C[C@H]1c1nc(CCCc2ccccc2)no1
InChIInChI=1S/C42H50N6O4/c49-39(47-27-41(21-22-41)25-33(47)37-43-35(45-51-37)15-7-13-29-9-3-1-4-10-29)31-17-19-32(20-18-31)40(50)48-28-42(23-24-42)26-34(48)38-44-36(46-52-38)16-8-14-30-11-5-2-6-12-30/h1-6,9-12,31-34H,7-8,13-28H2/t31?,32?,33-,34-/m0/s1
InChIKeyCNWRYZFQZJEQQL-TYBYDDOHSA-N
MW702.90 g/mol
LogP7.42
Rot. Bonds12

About [4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone

[4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone (PubChem CID 177345064) has the molecular formula C42H50N6O4 and a molecular weight of 702.90 g/mol. Its IUPAC name is [4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone.

Molecular Properties

Compound Name[4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone
PubChem CID177345064
Molecular FormulaC42H50N6O4
Molecular Weight702.90 g/mol
Exact Mass702.39
IUPAC Name[4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone
SMILESO=C(C1CCC(C(=O)N2CC3(CC3)C[C@H]2c2nc(CCCc3ccccc3)no2)CC1)N1CC2(CC2)C[C@H]1c1nc(CCCc2ccccc2)no1
InChIInChI=1S/C42H50N6O4/c49-39(47-27-41(21-22-41)25-33(47)37-43-35(45-51-37)15-7-13-29-9-3-1-4-10-29)31-17-19-32(20-18-31)40(50)48-28-42(23-24-42)26-34(48)38-44-36(46-52-38)16-8-14-30-11-5-2-6-12-30/h1-6,9-12,31-34H,7-8,13-28H2/t31?,32?,33-,34-/m0/s1
InChIKeyCNWRYZFQZJEQQL-TYBYDDOHSA-N
XLogP7.42
TPSA118.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]methanone
CID 177345027
4-[[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]sulfonyl]piperidine-1-carboxylic acid
CID 174230033
1-[(2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 166545183
[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
1-[(2R,4S)-4-hydroxy-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]ethanone
CID 128994638
cyclopentyl-[2-[3-(2-phenylmethoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 91920788
1-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-phenylbutan-1-one
CID 56728305
2-methylpropyl (2S)-2-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 166545124
5-(3-methyloxolan-2-yl)-3-(3-phenylpropyl)-1,2,4-oxadiazole
CID 128995217
5-[4-(cyclobutylmethyl)-1-methylsulfonylpyrrolidin-2-yl]-3-(3-phenylpropyl)-1,2,4-oxadiazole
CID 166545147
(3R,5S)-1-benzylsulfonyl-5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 166545158
[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

Frequently Asked Questions

What is the IUPAC name of [4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The IUPAC name of [4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone (CID 177345064) is [4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone.
What is the SMILES notation for [4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The canonical SMILES for [4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone is O=C(C1CCC(C(=O)N2CC3(CC3)C[C@H]2c2nc(CCCc3ccccc3)no2)CC1)N1CC2(CC2)C[C@H]1c1nc(CCCc2ccccc2)no1.
What is the InChIKey of [4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone?
The InChIKey is CNWRYZFQZJEQQL-TYBYDDOHSA-N. The full InChI is InChI=1S/C42H50N6O4/c49-39(47-27-41(21-22-41)25-33(47)37-43-35(45-51-37)15-7-13-29-9-3-1-4-10-29)31-17-19-32(20-18-31)40(50)48-28-42(23-24-42)26-34(48)38-44-36(46-52-38)16-8-14-30-11-5-2-6-12-30/h1-6,9-12,31-34H,7-8,13-28H2/t31?,32?,33-,34-/m0/s1.
What are the key properties of [4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone?
[4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone has a molecular weight of 702.90 g/mol, XLogP of 7.42, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptane-5-carbonyl]cyclohexyl]-[(6S)-6-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]-5-azaspiro[2.4]heptan-5-yl]methanone is sourced from PubChem (CID 177345064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).