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

C33H44N2O5 — CID 134388692

IUPAC3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cccc(OCC2CCN(c3cc(O)ccc3C(=O)NCCC3CCCCC3)CC2)c1)C1CC1
InChIInChI=1S/C33H44N2O5/c36-27-11-12-29(33(39)34-16-13-23-5-2-1-3-6-23)31(20-27)35-17-14-24(15-18-35)22-40-28-8-4-7-26(19-28)30(21-32(37)38)25-9-10-25/h4,7-8,11-12,19-20,23-25,30,36H,1-3,5-6,9-10,13-18,21-22H2,(H,34,39)(H,37,38)
InChIKeyDZRKTOQAZPKFRO-UHFFFAOYSA-N
MW548.72 g/mol
LogP6.36
Rot. Bonds12

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

3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 134388692) has the molecular formula C33H44N2O5 and a molecular weight of 548.72 g/mol. Its IUPAC name is 3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID134388692
Molecular FormulaC33H44N2O5
Molecular Weight548.72 g/mol
Exact Mass548.33
IUPAC Name3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cccc(OCC2CCN(c3cc(O)ccc3C(=O)NCCC3CCCCC3)CC2)c1)C1CC1
InChIInChI=1S/C33H44N2O5/c36-27-11-12-29(33(39)34-16-13-23-5-2-1-3-6-23)31(20-27)35-17-14-24(15-18-35)22-40-28-8-4-7-26(19-28)30(21-32(37)38)25-9-10-25/h4,7-8,11-12,19-20,23-25,30,36H,1-3,5-6,9-10,13-18,21-22H2,(H,34,39)(H,37,38)
InChIKeyDZRKTOQAZPKFRO-UHFFFAOYSA-N
XLogP6.36
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.72
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[3-[[1-[2-(cyclohexylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 134388844
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-(3-cyclohexylpropanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 159111590
3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 163922864
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
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-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 158014985
(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-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294704
3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294737
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-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 134388692) is 3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is O=C(O)CC(c1cccc(OCC2CCN(c3cc(O)ccc3C(=O)NCCC3CCCCC3)CC2)c1)C1CC1.
What is the InChIKey of 3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is DZRKTOQAZPKFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O5/c36-27-11-12-29(33(39)34-16-13-23-5-2-1-3-6-23)31(20-27)35-17-14-24(15-18-35)22-40-28-8-4-7-26(19-28)30(21-32(37)38)25-9-10-25/h4,7-8,11-12,19-20,23-25,30,36H,1-3,5-6,9-10,13-18,21-22H2,(H,34,39)(H,37,38).
What are the key properties of 3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 548.72 g/mol, XLogP of 6.36, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[2-(2-cyclohexylethylcarbamoyl)-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 134388692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).