4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one

C35H64N4O2 — CID 167209855

About 4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one

4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one (PubChem CID 167209855) has the molecular formula C35H64N4O2 and a molecular weight of 572.92 g/mol. Its IUPAC name is 4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one.

Molecular Properties

• Compound Name: 4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one
• PubChem CID: 167209855
• Molecular Formula: C35H64N4O2
• Molecular Weight: 572.92 g/mol
• Exact Mass: 572.50
• IUPAC Name: 4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one
• SMILES: CC(C)CCC(=O)N1CCC(CCCC2CCN(C(=O)CCN3CCC(CCCC4CCNCC4)CC3)CC2)CC1
• InChI: InChI=1S/C35H64N4O2/c1-29(2)9-10-34(40)38-25-15-32(16-26-38)7-4-8-33-17-27-39(28-18-33)35(41)19-24-37-22-13-31(14-23-37)6-3-5-30-11-20-36-21-12-30/h29-33,36H,3-28H2,1-2H3
• InChIKey: WHZSQXFOSAVHDS-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.92
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one?

The IUPAC name of 4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one (CID 167209855) is 4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one.

What is the SMILES notation for 4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one?

The canonical SMILES for 4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one is CC(C)CCC(=O)N1CCC(CCCC2CCN(C(=O)CCN3CCC(CCCC4CCNCC4)CC3)CC2)CC1.

What is the InChIKey of 4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one?

The InChIKey is WHZSQXFOSAVHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64N4O2/c1-29(2)9-10-34(40)38-25-15-32(16-26-38)7-4-8-33-17-27-39(28-18-33)35(41)19-24-37-22-13-31(14-23-37)6-3-5-30-11-20-36-21-12-30/h29-33,36H,3-28H2,1-2H3.

What are the key properties of 4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one?

4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one has a molecular weight of 572.92 g/mol, XLogP of 6.34, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]pentan-1-one is sourced from PubChem (CID 167209855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).