3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C32H43NO6 — CID 147282318

IUPAC3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(=O)CCC(C)(C)CO)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C32H43NO6/c1-32(2,21-34)14-11-30(35)27-10-9-25(38-3)18-29(27)33-15-12-22(13-16-33)20-39-26-6-4-5-24(17-26)28(19-31(36)37)23-7-8-23/h4-6,9-10,17-18,22-23,28,34H,7-8,11-16,19-21H2,1-3H3,(H,36,37)
InChIKeyCSNZVSTUBGSROU-UHFFFAOYSA-N
MW537.70 g/mol
LogP5.94
Rot. Bonds14

About 3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 147282318) has the molecular formula C32H43NO6 and a molecular weight of 537.70 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID147282318
Molecular FormulaC32H43NO6
Molecular Weight537.70 g/mol
Exact Mass537.31
IUPAC Name3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(=O)CCC(C)(C)CO)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C32H43NO6/c1-32(2,21-34)14-11-30(35)27-10-9-25(38-3)18-29(27)33-15-12-22(13-16-33)20-39-26-6-4-5-24(17-26)28(19-31(36)37)23-7-8-23/h4-6,9-10,17-18,22-23,28,34H,7-8,11-16,19-21H2,1-3H3,(H,36,37)
InChIKeyCSNZVSTUBGSROU-UHFFFAOYSA-N
XLogP5.94
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-[5-methoxy-2-(1,1,1-trifluoro-2-methoxypropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314590
3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294224
3-[3-[[1-[2-(2-cyanopropan-2-yl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 146314437
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-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-trifluoropropan-2-yl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314583
(3S)-3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[1-(2,2,2-trifluoroethoxy)ethyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314456
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[4-(trifluoromethoxy)phenyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314499
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

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 147282318) is 3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(C(=O)CCC(C)(C)CO)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is CSNZVSTUBGSROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43NO6/c1-32(2,21-34)14-11-30(35)27-10-9-25(38-3)18-29(27)33-15-12-22(13-16-33)20-39-26-6-4-5-24(17-26)28(19-31(36)37)23-7-8-23/h4-6,9-10,17-18,22-23,28,34H,7-8,11-16,19-21H2,1-3H3,(H,36,37).
What are the key properties of 3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 537.70 g/mol, XLogP of 5.94, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 147282318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).