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

C31H40N2O5 — CID 134388844

IUPAC3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cccc(OCC2CCN(c3cc(O)ccc3C(=O)NC3CCCCC3)CC2)c1)C1CC1
InChIInChI=1S/C31H40N2O5/c34-25-11-12-27(31(37)32-24-6-2-1-3-7-24)29(18-25)33-15-13-21(14-16-33)20-38-26-8-4-5-23(17-26)28(19-30(35)36)22-9-10-22/h4-5,8,11-12,17-18,21-22,24,28,34H,1-3,6-7,9-10,13-16,19-20H2,(H,32,37)(H,35,36)
InChIKeyBOOMHDBCQRIIAF-UHFFFAOYSA-N
MW520.67 g/mol
LogP5.72
Rot. Bonds10

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

3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 134388844) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID134388844
Molecular FormulaC31H40N2O5
Molecular Weight520.67 g/mol
Exact Mass520.29
IUPAC Name3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cccc(OCC2CCN(c3cc(O)ccc3C(=O)NC3CCCCC3)CC2)c1)C1CC1
InChIInChI=1S/C31H40N2O5/c34-25-11-12-27(31(37)32-24-6-2-1-3-7-24)29(18-25)33-15-13-21(14-16-33)20-38-26-8-4-5-23(17-26)28(19-30(35)36)22-9-10-22/h4-5,8,11-12,17-18,21-22,24,28,34H,1-3,6-7,9-10,13-16,19-20H2,(H,32,37)(H,35,36)
InChIKeyBOOMHDBCQRIIAF-UHFFFAOYSA-N
XLogP5.72
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.67
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 134388692
3-cyclopropyl-3-[3-[[1-[5-hydroxy-2-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 134388807
3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 163922864
3-[3-[[1-[2-(3-cyclohexylpropanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 159111590
3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294224
3-[3-[[1-[2-[2-cyanoethyl-(1-ethylcyclopropyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 134388759
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-piperidin-1-ylphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146328758
3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 158014985
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-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294704
4-[1-(cyclohexylamino)ethenyl]-3-[4-[2-[3-(1-cyclopropyl-3-methylbut-3-enyl)phenyl]ethyl]piperidin-1-yl]phenol
CID 134388845
3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294737

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 134388844) is 3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is O=C(O)CC(c1cccc(OCC2CCN(c3cc(O)ccc3C(=O)NC3CCCCC3)CC2)c1)C1CC1.
What is the InChIKey of 3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is BOOMHDBCQRIIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c34-25-11-12-27(31(37)32-24-6-2-1-3-7-24)29(18-25)33-15-13-21(14-16-33)20-38-26-8-4-5-23(17-26)28(19-30(35)36)22-9-10-22/h4-5,8,11-12,17-18,21-22,24,28,34H,1-3,6-7,9-10,13-16,19-20H2,(H,32,37)(H,35,36).
What are the key properties of 3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 520.67 g/mol, XLogP of 5.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 134388844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).