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

C34H42N4O6 — CID 134388865

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

3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[(4-methoxy-2-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (PubChem CID 134388865) has the molecular formula C34H42N4O6 and a molecular weight of 602.73 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[(4-methoxy-2-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[(4-methoxy-2-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
• PubChem CID: 134388865
• Molecular Formula: C34H42N4O6
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.31
• IUPAC Name: 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[(4-methoxy-2-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid
• SMILES: COc1ccnc(N(CC(C)C)C(=O)c2ccc(O)cc2N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1
• InChI: InChI=1S/C34H42N4O6/c1-22(2)20-38(31-18-27(43-3)9-13-35-31)34(42)28-7-6-26(39)17-30(28)37-14-10-23(11-15-37)21-44-32-16-25(8-12-36-32)29(19-33(40)41)24-4-5-24/h6-9,12-13,16-18,22-24,29,39H,4-5,10-11,14-15,19-21H2,1-3H3,(H,40,41)
• InChIKey: OXRWBIFAGNCEIX-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 125.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[(4-methoxy-2-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid (CID 134388865) is 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[(4-methoxy-2-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid.

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

The canonical SMILES for 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[(4-methoxy-2-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is COc1ccnc(N(CC(C)C)C(=O)c2ccc(O)cc2N2CCC(COc3cc(C(CC(=O)O)C4CC4)ccn3)CC2)c1.

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

The InChIKey is OXRWBIFAGNCEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O6/c1-22(2)20-38(31-18-27(43-3)9-13-35-31)34(42)28-7-6-26(39)17-30(28)37-14-10-23(11-15-37)21-44-32-16-25(8-12-36-32)29(19-33(40)41)24-4-5-24/h6-9,12-13,16-18,22-24,29,39H,4-5,10-11,14-15,19-21H2,1-3H3,(H,40,41).

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

3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[(4-methoxy-2-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid has a molecular weight of 602.73 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[2-[[1-[5-hydroxy-2-[(4-methoxy-2-pyridinyl)-(2-methylpropyl)carbamoyl]phenyl]piperidin-4-yl]methoxy]-4-pyridinyl]propanoic acid is sourced from PubChem (CID 134388865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).