3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C33H38N2O5 — CID 121294749

IUPAC3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(=O)N(C)c2ccccc2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C33H38N2O5/c1-34(26-8-4-3-5-9-26)33(38)29-14-13-27(39-2)20-31(29)35-17-15-23(16-18-35)22-40-28-10-6-7-25(19-28)30(21-32(36)37)24-11-12-24/h3-10,13-14,19-20,23-24,30H,11-12,15-18,21-22H2,1-2H3,(H,36,37)
InChIKeyXYDVCLMTZYGXEN-UHFFFAOYSA-N
MW542.68 g/mol
LogP6.24
Rot. Bonds11

About 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 121294749) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID121294749
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Name3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(=O)N(C)c2ccccc2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C33H38N2O5/c1-34(26-8-4-3-5-9-26)33(38)29-14-13-27(39-2)20-31(29)35-17-15-23(16-18-35)22-40-28-10-6-7-25(19-28)30(21-32(36)37)24-11-12-24/h3-10,13-14,19-20,23-24,30H,11-12,15-18,21-22H2,1-2H3,(H,36,37)
InChIKeyXYDVCLMTZYGXEN-UHFFFAOYSA-N
XLogP6.24
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 121294749) is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(C(=O)N(C)c2ccccc2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is XYDVCLMTZYGXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-34(26-8-4-3-5-9-26)33(38)29-14-13-27(39-2)20-31(29)35-17-15-23(16-18-35)22-40-28-10-6-7-25(19-28)30(21-32(36)37)24-11-12-24/h3-10,13-14,19-20,23-24,30H,11-12,15-18,21-22H2,1-2H3,(H,36,37).
What are the key properties of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 542.68 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[methyl(phenyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 121294749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).