(8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one

C28H56N4O — CID 162920735

IUPAC(8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCC/C=C\CCCCCCCCCC[C@@H]1CC(=O)NCCCNCCCCNCCCN1
InChIInChI=1S/C28H56N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)32-25-18-23-30-21-16-15-20-29-22-17-24-31-27/h4-5,27,29-31H,2-3,6-26H2,1H3,(H,32,33)/b5-4-/t27-/m1/s1
InChIKeyZCOLOFLBMTVHOJ-JDOLOYGHSA-N
MW464.78 g/mol
LogP5.46
Rot. Bonds13

About (8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one

(8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one (PubChem CID 162920735) has the molecular formula C28H56N4O and a molecular weight of 464.78 g/mol. Its IUPAC name is (8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one.

Molecular Properties

Compound Name(8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one
PubChem CID162920735
Molecular FormulaC28H56N4O
Molecular Weight464.78 g/mol
Exact Mass464.45
IUPAC Name(8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one
SMILESCCC/C=C\CCCCCCCCCC[C@@H]1CC(=O)NCCCNCCCCNCCCN1
InChIInChI=1S/C28H56N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)32-25-18-23-30-21-16-15-20-29-22-17-24-31-27/h4-5,27,29-31H,2-3,6-26H2,1H3,(H,32,33)/b5-4-/t27-/m1/s1
InChIKeyZCOLOFLBMTVHOJ-JDOLOYGHSA-N
XLogP5.46
TPSA65.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 55.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one?
The IUPAC name of (8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one (CID 162920735) is (8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one.
What is the SMILES notation for (8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one?
The canonical SMILES for (8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one is CCC/C=C\CCCCCCCCCC[C@@H]1CC(=O)NCCCNCCCCNCCCN1.
What is the InChIKey of (8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one?
The InChIKey is ZCOLOFLBMTVHOJ-JDOLOYGHSA-N. The full InChI is InChI=1S/C28H56N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-27-26-28(33)32-25-18-23-30-21-16-15-20-29-22-17-24-31-27/h4-5,27,29-31H,2-3,6-26H2,1H3,(H,32,33)/b5-4-/t27-/m1/s1.
What are the key properties of (8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one?
(8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one has a molecular weight of 464.78 g/mol, XLogP of 5.46, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-[(Z)-pentadec-11-enyl]-1,5,9,13-tetrazacycloheptadecan-6-one is sourced from PubChem (CID 162920735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).