1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione

C34H62N8O4 — CID 70348515

IUPAC1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione
SMILESCCCCCCN1CCN(CN2C(=O)CN(C(C)C(C)N3CC(=O)N(CN4CCN(CCCCCC)CC4)C(=O)C3)CC2=O)CC1
InChIInChI=1S/C34H62N8O4/c1-5-7-9-11-13-35-15-19-37(20-16-35)27-41-31(43)23-39(24-32(41)44)29(3)30(4)40-25-33(45)42(34(46)26-40)28-38-21-17-36(18-22-38)14-12-10-8-6-2/h29-30H,5-28H2,1-4H3
InChIKeyWLHXEBHJIVFYTE-UHFFFAOYSA-N
MW646.92 g/mol
LogP1.42
Rot. Bonds17

About 1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione

1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione (PubChem CID 70348515) has the molecular formula C34H62N8O4 and a molecular weight of 646.92 g/mol. Its IUPAC name is 1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione.

Molecular Properties

Compound Name1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione
PubChem CID70348515
Molecular FormulaC34H62N8O4
Molecular Weight646.92 g/mol
Exact Mass646.49
IUPAC Name1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione
SMILESCCCCCCN1CCN(CN2C(=O)CN(C(C)C(C)N3CC(=O)N(CN4CCN(CCCCCC)CC4)C(=O)C3)CC2=O)CC1
InChIInChI=1S/C34H62N8O4/c1-5-7-9-11-13-35-15-19-37(20-16-35)27-41-31(43)23-39(24-32(41)44)29(3)30(4)40-25-33(45)42(34(46)26-40)28-38-21-17-36(18-22-38)14-12-10-8-6-2/h29-30H,5-28H2,1-4H3
InChIKeyWLHXEBHJIVFYTE-UHFFFAOYSA-N
XLogP1.42
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.92
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione?
The IUPAC name of 1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione (CID 70348515) is 1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione.
What is the SMILES notation for 1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione?
The canonical SMILES for 1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione is CCCCCCN1CCN(CN2C(=O)CN(C(C)C(C)N3CC(=O)N(CN4CCN(CCCCCC)CC4)C(=O)C3)CC2=O)CC1.
What is the InChIKey of 1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione?
The InChIKey is WLHXEBHJIVFYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N8O4/c1-5-7-9-11-13-35-15-19-37(20-16-35)27-41-31(43)23-39(24-32(41)44)29(3)30(4)40-25-33(45)42(34(46)26-40)28-38-21-17-36(18-22-38)14-12-10-8-6-2/h29-30H,5-28H2,1-4H3.
What are the key properties of 1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione?
1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione has a molecular weight of 646.92 g/mol, XLogP of 1.42, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hexylpiperazin-1-yl)methyl]-4-[3-[4-[(4-hexylpiperazin-1-yl)methyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]piperazine-2,6-dione is sourced from PubChem (CID 70348515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).