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

C31H44N2O4 — CID 146314511

IUPAC3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(CN(C)CC(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C31H44N2O4/c1-22(2)19-32(3)20-26-10-11-27(36-4)17-30(26)33-14-12-23(13-15-33)21-37-28-7-5-6-25(16-28)29(18-31(34)35)24-8-9-24/h5-7,10-11,16-17,22-24,29H,8-9,12-15,18-21H2,1-4H3,(H,34,35)
InChIKeyUUQFCXVQVWYJQB-UHFFFAOYSA-N
MW508.70 g/mol
LogP6.05
Rot. Bonds13

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

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 146314511) has the molecular formula C31H44N2O4 and a molecular weight of 508.70 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID146314511
Molecular FormulaC31H44N2O4
Molecular Weight508.70 g/mol
Exact Mass508.33
IUPAC Name3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(CN(C)CC(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C31H44N2O4/c1-22(2)19-32(3)20-26-10-11-27(36-4)17-30(26)33-14-12-23(13-15-33)21-37-28-7-5-6-25(16-28)29(18-31(34)35)24-8-9-24/h5-7,10-11,16-17,22-24,29H,8-9,12-15,18-21H2,1-4H3,(H,34,35)
InChIKeyUUQFCXVQVWYJQB-UHFFFAOYSA-N
XLogP6.05
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.70
LogP ≤ 56.05
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(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 146314511) is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(CN(C)CC(C)C)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(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is UUQFCXVQVWYJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O4/c1-22(2)19-32(3)20-26-10-11-27(36-4)17-30(26)33-14-12-23(13-15-33)21-37-28-7-5-6-25(16-28)29(18-31(34)35)24-8-9-24/h5-7,10-11,16-17,22-24,29H,8-9,12-15,18-21H2,1-4H3,(H,34,35).
What are the key properties of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[[methyl(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 508.70 g/mol, XLogP of 6.05, 13 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(2-methylpropyl)amino]methyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 146314511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).