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

C30H41NO5 — CID 146314522

IUPAC3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(CCC(C)(C)O)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C30H41NO5/c1-30(2,34)14-11-23-9-10-25(35-3)18-28(23)31-15-12-21(13-16-31)20-36-26-6-4-5-24(17-26)27(19-29(32)33)22-7-8-22/h4-6,9-10,17-18,21-22,27,34H,7-8,11-16,19-20H2,1-3H3,(H,32,33)
InChIKeyAAYWVTOWQJBOQO-UHFFFAOYSA-N
MW495.66 g/mol
LogP5.66
Rot. Bonds12

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

3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 146314522) has the molecular formula C30H41NO5 and a molecular weight of 495.66 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID146314522
Molecular FormulaC30H41NO5
Molecular Weight495.66 g/mol
Exact Mass495.30
IUPAC Name3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(CCC(C)(C)O)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C30H41NO5/c1-30(2,34)14-11-23-9-10-25(35-3)18-28(23)31-15-12-21(13-16-31)20-36-26-6-4-5-24(17-26)27(19-29(32)33)22-7-8-22/h4-6,9-10,17-18,21-22,27,34H,7-8,11-16,19-20H2,1-3H3,(H,32,33)
InChIKeyAAYWVTOWQJBOQO-UHFFFAOYSA-N
XLogP5.66
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 146314522) is 3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(CCC(C)(C)O)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is AAYWVTOWQJBOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO5/c1-30(2,34)14-11-23-9-10-25(35-3)18-28(23)31-15-12-21(13-16-31)20-36-26-6-4-5-24(17-26)27(19-29(32)33)22-7-8-22/h4-6,9-10,17-18,21-22,27,34H,7-8,11-16,19-20H2,1-3H3,(H,32,33).
What are the key properties of 3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 495.66 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[1-[2-(3-hydroxy-3-methylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 146314522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).