5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal

C35H44N4O3 — CID 143311847

About 5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal

5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal (PubChem CID 143311847) has the molecular formula C35H44N4O3 and a molecular weight of 568.76 g/mol. Its IUPAC name is 5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal.

Molecular Properties

• Compound Name: 5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal
• PubChem CID: 143311847
• Molecular Formula: C35H44N4O3
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.34
• IUPAC Name: 5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal
• SMILES: CC1CN(Cc2ccccc2)CCN1C(c1cccc(O)c1)c1cccc(C(=O)N2CCN(CCCCC=O)CC2)c1
• InChI: InChI=1S/C35H44N4O3/c1-28-26-37(27-29-10-4-2-5-11-29)19-22-39(28)34(31-13-9-15-33(41)25-31)30-12-8-14-32(24-30)35(42)38-20-17-36(18-21-38)16-6-3-7-23-40/h2,4-5,8-15,23-25,28,34,41H,3,6-7,16-22,26-27H2,1H3
• InChIKey: IWIIIKYBTHNNJV-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 67.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal?

The IUPAC name of 5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal (CID 143311847) is 5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal.

What is the SMILES notation for 5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal?

The canonical SMILES for 5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal is CC1CN(Cc2ccccc2)CCN1C(c1cccc(O)c1)c1cccc(C(=O)N2CCN(CCCCC=O)CC2)c1.

What is the InChIKey of 5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal?

The InChIKey is IWIIIKYBTHNNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O3/c1-28-26-37(27-29-10-4-2-5-11-29)19-22-39(28)34(31-13-9-15-33(41)25-31)30-12-8-14-32(24-30)35(42)38-20-17-36(18-21-38)16-6-3-7-23-40/h2,4-5,8-15,23-25,28,34,41H,3,6-7,16-22,26-27H2,1H3.

What are the key properties of 5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal?

5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal has a molecular weight of 568.76 g/mol, XLogP of 4.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[(4-benzyl-2-methylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]benzoyl]piperazin-1-yl]pentanal is sourced from PubChem (CID 143311847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).