3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine

C36H53N5O5 — CID 157443390

About 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine (PubChem CID 157443390) has the molecular formula C36H53N5O5 and a molecular weight of 635.85 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine
• PubChem CID: 157443390
• Molecular Formula: C36H53N5O5
• Molecular Weight: 635.85 g/mol
• Exact Mass: 635.40
• IUPAC Name: 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine
• SMILES: CN1CCNCC1.COc1ccc(C(=O)N2CCN(C)CC2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
• InChI: InChI=1S/C31H41N3O5.C5H12N2/c1-32-14-16-34(17-15-32)31(37)27-9-8-25(38-2)19-29(27)33-12-10-22(11-13-33)21-39-26-5-3-4-24(18-26)28(20-30(35)36)23-6-7-23;1-7-4-2-6-3-5-7/h3-5,8-9,18-19,22-23,28H,6-7,10-17,20-21H2,1-2H3,(H,35,36);6H,2-5H2,1H3
• InChIKey: BRYAWMTZPKFWHY-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 97.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.85
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine?

The IUPAC name of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine (CID 157443390) is 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine?

The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine is CN1CCNCC1.COc1ccc(C(=O)N2CCN(C)CC2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine?

The InChIKey is BRYAWMTZPKFWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O5.C5H12N2/c1-32-14-16-34(17-15-32)31(37)27-9-8-25(38-2)19-29(27)33-12-10-22(11-13-33)21-39-26-5-3-4-24(18-26)28(20-30(35)36)23-6-7-23;1-7-4-2-6-3-5-7/h3-5,8-9,18-19,22-23,28H,6-7,10-17,20-21H2,1-2H3,(H,35,36);6H,2-5H2,1H3.

What are the key properties of 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine?

3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine has a molecular weight of 635.85 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine is sourced from PubChem (CID 157443390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).