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

C35H43N3O5 — CID 121294254

IUPAC3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)C)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C35H43N3O5/c1-24(2)22-38(33-9-4-5-16-36-33)35(41)30-13-12-28(42-3)20-32(30)37-17-14-25(15-18-37)23-43-29-8-6-7-27(19-29)31(21-34(39)40)26-10-11-26/h4-9,12-13,16,19-20,24-26,31H,10-11,14-15,17-18,21-23H2,1-3H3,(H,39,40)
InChIKeyQBWHUOPCNAPUTF-UHFFFAOYSA-N
MW585.75 g/mol
LogP6.66
Rot. Bonds13

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

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 121294254) has the molecular formula C35H43N3O5 and a molecular weight of 585.75 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID121294254
Molecular FormulaC35H43N3O5
Molecular Weight585.75 g/mol
Exact Mass585.32
IUPAC Name3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(C(=O)N(CC(C)C)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C35H43N3O5/c1-24(2)22-38(33-9-4-5-16-36-33)35(41)30-13-12-28(42-3)20-32(30)37-17-14-25(15-18-37)23-43-29-8-6-7-27(19-29)31(21-34(39)40)26-10-11-26/h4-9,12-13,16,19-20,24-26,31H,10-11,14-15,17-18,21-23H2,1-3H3,(H,39,40)
InChIKeyQBWHUOPCNAPUTF-UHFFFAOYSA-N
XLogP6.66
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 121294254) is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(C(=O)N(CC(C)C)c2ccccn2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is QBWHUOPCNAPUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O5/c1-24(2)22-38(33-9-4-5-16-36-33)35(41)30-13-12-28(42-3)20-32(30)37-17-14-25(15-18-37)23-43-29-8-6-7-27(19-29)31(21-34(39)40)26-10-11-26/h4-9,12-13,16,19-20,24-26,31H,10-11,14-15,17-18,21-23H2,1-3H3,(H,39,40).
What are the key properties of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 585.75 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-[2-methylpropyl(pyridin-2-yl)carbamoyl]phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 121294254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).