(4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one

C27H42N2O — CID 70920845

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C27H42N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(30)29-25-23-28(2)24-26-29/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-26H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyDSEVKWGWIFILPO-JDPCYWKWSA-N
MW410.65 g/mol
LogP6.24
Rot. Bonds14

About (4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one

(4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one (PubChem CID 70920845) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one
PubChem CID70920845
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1CCN(C)CC1
InChIInChI=1S/C27H42N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(30)29-25-23-28(2)24-26-29/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-26H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
InChIKeyDSEVKWGWIFILPO-JDPCYWKWSA-N
XLogP6.24
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one (CID 70920845) is (4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one.
What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N1CCN(C)CC1.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one?
The InChIKey is DSEVKWGWIFILPO-JDPCYWKWSA-N. The full InChI is InChI=1S/C27H42N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27(30)29-25-23-28(2)24-26-29/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-26H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one?
(4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one has a molecular weight of 410.65 g/mol, XLogP of 6.24, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-1-(4-methylpiperazin-1-yl)docosa-4,7,10,13,16,19-hexaen-1-one is sourced from PubChem (CID 70920845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).