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

C35H44N4O5 — CID 121294639

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

3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 121294639) has the molecular formula C35H44N4O5 and a molecular weight of 600.76 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
• PubChem CID: 121294639
• Molecular Formula: C35H44N4O5
• Molecular Weight: 600.76 g/mol
• Exact Mass: 600.33
• IUPAC Name: 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
• SMILES: COc1ccc(C(=O)N(CC(C)C)c2ccnc(C)c2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
• InChI: InChI=1S/C35H44N4O5/c1-23(2)21-39(28-10-14-36-24(3)17-28)35(42)30-8-7-29(43-4)19-32(30)38-15-11-25(12-16-38)22-44-33-18-27(9-13-37-33)31(20-34(40)41)26-5-6-26/h7-10,13-14,17-19,23,25-26,31H,5-6,11-12,15-16,20-22H2,1-4H3,(H,40,41)
• InChIKey: KSBVGVOAXDDBEF-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.76
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 121294639) is 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccc(C(=O)N(CC(C)C)c2ccnc(C)c2)c(N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.

What is the InChIKey of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?

The InChIKey is KSBVGVOAXDDBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O5/c1-23(2)21-39(28-10-14-36-24(3)17-28)35(42)30-8-7-29(43-4)19-32(30)38-15-11-25(12-16-38)22-44-33-18-27(9-13-37-33)31(20-34(40)41)26-5-6-26/h7-10,13-14,17-19,23,25-26,31H,5-6,11-12,15-16,20-22H2,1-4H3,(H,40,41).

What are the key properties of 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid?

3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 600.76 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[2-[[1-[5-methoxy-2-[2-methylpropyl-(2-methyl-4-pyridinyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 121294639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).