3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C33H38N2O5 — CID 121294224

IUPAC3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(C(=O)NCc2ccccc2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C33H38N2O5/c1-39-27-12-13-29(33(38)34-21-23-6-3-2-4-7-23)31(19-27)35-16-14-24(15-17-35)22-40-28-9-5-8-26(18-28)30(20-32(36)37)25-10-11-25/h2-9,12-13,18-19,24-25,30H,10-11,14-17,20-22H2,1H3,(H,34,38)(H,36,37)
InChIKeyBIIQXBTUEKXRRN-UHFFFAOYSA-N
MW542.68 g/mol
LogP5.89
Rot. Bonds12

About 3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 121294224) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID121294224
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(C(=O)NCc2ccccc2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C33H38N2O5/c1-39-27-12-13-29(33(38)34-21-23-6-3-2-4-7-23)31(19-27)35-16-14-24(15-17-35)22-40-28-9-5-8-26(18-28)30(20-32(36)37)25-10-11-25/h2-9,12-13,18-19,24-25,30H,10-11,14-17,20-22H2,1H3,(H,34,38)(H,36,37)
InChIKeyBIIQXBTUEKXRRN-UHFFFAOYSA-N
XLogP5.89
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid with MolForge

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Related Compounds

3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294687
3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294737
3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 158014985
3-[3-[[1-[2-(3-cyclohexylpropanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 159111590
3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 147282318
3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294298
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314429
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314428
3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294704
(3S)-3-cyclopropyl-3-[3-[[1-(5-methoxy-2-pyridin-2-ylphenyl)piperidin-4-yl]methoxy]phenyl]propanoic acid;sulfane
CID 160757043
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine
CID 157443390
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314590

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 121294224) is 3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(C(=O)NCc2ccccc2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is BIIQXBTUEKXRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-39-27-12-13-29(33(38)34-21-23-6-3-2-4-7-23)31(19-27)35-16-14-24(15-17-35)22-40-28-9-5-8-26(18-28)30(20-32(36)37)25-10-11-25/h2-9,12-13,18-19,24-25,30H,10-11,14-17,20-22H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 542.68 g/mol, XLogP of 5.89, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 121294224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).