4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid

C29H34N4O3 — CID 155265962

IUPAC4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(Cc3nc(C4(CN[C@H]5C[C@@H]5c5ccccc5)CC4)no3)CC2)cc1
InChIInChI=1S/C29H34N4O3/c34-27(35)23-8-6-21(7-9-23)18-33-14-10-20(11-15-33)16-26-31-28(32-36-26)29(12-13-29)19-30-25-17-24(25)22-4-2-1-3-5-22/h1-9,20,24-25,30H,10-19H2,(H,34,35)/t24-,25+/m1/s1
InChIKeyQFDJGIIKLUKROM-RPBOFIJWSA-N
MW486.62 g/mol
LogP4.40
Rot. Bonds10

About 4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid

4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 155265962) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid
PubChem CID155265962
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(Cc3nc(C4(CN[C@H]5C[C@@H]5c5ccccc5)CC4)no3)CC2)cc1
InChIInChI=1S/C29H34N4O3/c34-27(35)23-8-6-21(7-9-23)18-33-14-10-20(11-15-33)16-26-31-28(32-36-26)29(12-13-29)19-30-25-17-24(25)22-4-2-1-3-5-22/h1-9,20,24-25,30H,10-19H2,(H,34,35)/t24-,25+/m1/s1
InChIKeyQFDJGIIKLUKROM-RPBOFIJWSA-N
XLogP4.40
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[4-[[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methyl]benzoic acid
CID 155633034
methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 161176974
4-[[4-[3-[1-[(cyclopropylamino)methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 155266141
trans-(1R,2S)-N-[[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopropyl]methyl]-2-phenylcyclopropan-1-amine
CID 155265854
4-[[4-[[[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 66571592
4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexan-1-amine
CID 149184068
5-[4-[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyridine-2-carboxylic acid
CID 155265647
methyl 4-[3-[1-[[[(1S,2R)-2-[4-[[4-[3-[1-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexanecarbonyl]oxymethyl]phenyl]cyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexane-1-carboxylate
CID 155266011
N-[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]cyclopropanecarboxamide
CID 155633182
1-[4-[[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl]methyl]phenyl]ethanone
CID 155266461
3-[(2S)-2-[[1-[5-(4-aminocyclohexyl)-1,2,4-oxadiazol-3-yl]cyclopropyl]methylamino]cyclopropyl]-N-[4-[3-[1-[[[(1S)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]cyclohexyl]aniline
CID 155266557
N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
CID 137422540

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid (CID 155265962) is 4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(Cc3nc(C4(CN[C@H]5C[C@@H]5c5ccccc5)CC4)no3)CC2)cc1.
What is the InChIKey of 4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is QFDJGIIKLUKROM-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H34N4O3/c34-27(35)23-8-6-21(7-9-23)18-33-14-10-20(11-15-33)16-26-31-28(32-36-26)29(12-13-29)19-30-25-17-24(25)22-4-2-1-3-5-22/h1-9,20,24-25,30H,10-19H2,(H,34,35)/t24-,25+/m1/s1.
What are the key properties of 4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid?
4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 486.62 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[3-[1-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 155265962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).