(5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one

C25H40N2O — CID 138969258

IUPAC(5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C25H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)27-23-21-26(2)22-24-27/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-24H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyOQJIZBSUYRNTRW-JEBPEJKESA-N
MW384.61 g/mol
LogP5.68
Rot. Bonds13

About (5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one

(5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one (PubChem CID 138969258) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one.

Molecular Properties

Compound Name(5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one
PubChem CID138969258
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC Name(5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCN(C)CC1
InChIInChI=1S/C25H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)27-23-21-26(2)22-24-27/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-24H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-
InChIKeyOQJIZBSUYRNTRW-JEBPEJKESA-N
XLogP5.68
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one?
The IUPAC name of (5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one (CID 138969258) is (5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one.
What is the SMILES notation for (5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one?
The canonical SMILES for (5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N1CCN(C)CC1.
What is the InChIKey of (5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one?
The InChIKey is OQJIZBSUYRNTRW-JEBPEJKESA-N. The full InChI is InChI=1S/C25H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(28)27-23-21-26(2)22-24-27/h4-5,7-8,10-11,13-14,16-17H,3,6,9,12,15,18-24H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-.
What are the key properties of (5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one?
(5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one has a molecular weight of 384.61 g/mol, XLogP of 5.68, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,8Z,11Z,14Z,17Z)-1-(4-methylpiperazin-1-yl)icosa-5,8,11,14,17-pentaen-1-one is sourced from PubChem (CID 138969258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).