(4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one

C28H44N2O — CID 58348997

IUPAC(4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-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)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C28H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)30-24-26(2)29-27(3)25-30/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,29H,4,7,10,13,16,19,22-25H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t26-,27+
InChIKeyRKSSPMUJMIDDMB-SSUHEGIVSA-N
MW424.67 g/mol
LogP6.67
Rot. Bonds14

About (4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one

(4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one (PubChem CID 58348997) has the molecular formula C28H44N2O and a molecular weight of 424.67 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one.

Molecular Properties

Compound Name(4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one
PubChem CID58348997
Molecular FormulaC28H44N2O
Molecular Weight424.67 g/mol
Exact Mass424.35
IUPAC Name(4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-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)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C28H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)30-24-26(2)29-27(3)25-30/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,29H,4,7,10,13,16,19,22-25H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t26-,27+
InChIKeyRKSSPMUJMIDDMB-SSUHEGIVSA-N
XLogP6.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one?
The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one (CID 58348997) is (4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-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-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one?
The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-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)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one?
The InChIKey is RKSSPMUJMIDDMB-SSUHEGIVSA-N. The full InChI is InChI=1S/C28H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(31)30-24-26(2)29-27(3)25-30/h5-6,8-9,11-12,14-15,17-18,20-21,26-27,29H,4,7,10,13,16,19,22-25H2,1-3H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t26-,27+.
What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one?
(4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one has a molecular weight of 424.67 g/mol, XLogP of 6.67, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,7Z,10Z,13Z,16Z,19Z)-1-[(3S,5R)-3,5-dimethylpiperazin-1-yl]docosa-4,7,10,13,16,19-hexaen-1-one is sourced from PubChem (CID 58348997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).