1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone

C28H56N6O2 — CID 155322705

IUPAC1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H](C)COCCN2CCN([C@H](C)CCC(C)N3CCN(C(C)C)CC3)CC2)CC1
InChIInChI=1S/C28H56N6O2/c1-24(2)30-13-15-32(16-14-30)26(4)8-7-25(3)31-11-9-29(10-12-31)21-22-36-23-27(5)33-17-19-34(20-18-33)28(6)35/h24-27H,7-23H2,1-6H3/t25-,26?,27-/m1/s1
InChIKeyIAXITFNWAMVAPH-HMJWCELSSA-N
MW508.80 g/mol
LogP1.76
Rot. Bonds12

About 1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone

1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone (PubChem CID 155322705) has the molecular formula C28H56N6O2 and a molecular weight of 508.80 g/mol. Its IUPAC name is 1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone
PubChem CID155322705
Molecular FormulaC28H56N6O2
Molecular Weight508.80 g/mol
Exact Mass508.45
IUPAC Name1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN([C@H](C)COCCN2CCN([C@H](C)CCC(C)N3CCN(C(C)C)CC3)CC2)CC1
InChIInChI=1S/C28H56N6O2/c1-24(2)30-13-15-32(16-14-30)26(4)8-7-25(3)31-11-9-29(10-12-31)21-22-36-23-27(5)33-17-19-34(20-18-33)28(6)35/h24-27H,7-23H2,1-6H3/t25-,26?,27-/m1/s1
InChIKeyIAXITFNWAMVAPH-HMJWCELSSA-N
XLogP1.76
TPSA45.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.80
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone (CID 155322705) is 1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN([C@H](C)COCCN2CCN([C@H](C)CCC(C)N3CCN(C(C)C)CC3)CC2)CC1.
What is the InChIKey of 1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone?
The InChIKey is IAXITFNWAMVAPH-HMJWCELSSA-N. The full InChI is InChI=1S/C28H56N6O2/c1-24(2)30-13-15-32(16-14-30)26(4)8-7-25(3)31-11-9-29(10-12-31)21-22-36-23-27(5)33-17-19-34(20-18-33)28(6)35/h24-27H,7-23H2,1-6H3/t25-,26?,27-/m1/s1.
What are the key properties of 1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone?
1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone has a molecular weight of 508.80 g/mol, XLogP of 1.76, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-1-[2-[4-[(2R)-5-(4-propan-2-ylpiperazin-1-yl)hexan-2-yl]piperazin-1-yl]ethoxy]propan-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155322705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).