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

C32H45NO4 — CID 146314448

IUPAC3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C32H45NO4/c1-32(2,3)16-6-8-25-12-13-27(36-4)20-30(25)33-17-14-23(15-18-33)22-37-28-9-5-7-26(19-28)29(21-31(34)35)24-10-11-24/h5,7,9,12-13,19-20,23-24,29H,6,8,10-11,14-18,21-22H2,1-4H3,(H,34,35)
InChIKeyHXZMGBTZMHWXTB-UHFFFAOYSA-N
MW507.72 g/mol
LogP7.33
Rot. Bonds12

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

3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 146314448) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID146314448
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C32H45NO4/c1-32(2,3)16-6-8-25-12-13-27(36-4)20-30(25)33-17-14-23(15-18-33)22-37-28-9-5-7-26(19-28)29(21-31(34)35)24-10-11-24/h5,7,9,12-13,19-20,23-24,29H,6,8,10-11,14-18,21-22H2,1-4H3,(H,34,35)
InChIKeyHXZMGBTZMHWXTB-UHFFFAOYSA-N
XLogP7.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 146314448) is 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(CCCC(C)(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is HXZMGBTZMHWXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45NO4/c1-32(2,3)16-6-8-25-12-13-27(36-4)20-30(25)33-17-14-23(15-18-33)22-37-28-9-5-7-26(19-28)29(21-31(34)35)24-10-11-24/h5,7,9,12-13,19-20,23-24,29H,6,8,10-11,14-18,21-22H2,1-4H3,(H,34,35).
What are the key properties of 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 507.72 g/mol, XLogP of 7.33, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[1-[2-(4,4-dimethylpentyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 146314448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).