(6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde

C18H31N3O2 — CID 155293215

IUPAC(6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde
SMILESCCC=CCC=C[C@@H]1CC(=O)NCCCCN(C=O)CCCN1
InChIInChI=1S/C18H31N3O2/c1-2-3-4-5-6-10-17-15-18(23)20-11-7-8-13-21(16-22)14-9-12-19-17/h3-4,6,10,16-17,19H,2,5,7-9,11-15H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeyFLCIFMWYBHXPJG-QGZVFWFLSA-N
MW321.47 g/mol
LogP2.01
Rot. Bonds5

About (6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde

(6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde (PubChem CID 155293215) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde.

Molecular Properties

Compound Name(6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde
PubChem CID155293215
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name(6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde
SMILESCCC=CCC=C[C@@H]1CC(=O)NCCCCN(C=O)CCCN1
InChIInChI=1S/C18H31N3O2/c1-2-3-4-5-6-10-17-15-18(23)20-11-7-8-13-21(16-22)14-9-12-19-17/h3-4,6,10,16-17,19H,2,5,7-9,11-15H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeyFLCIFMWYBHXPJG-QGZVFWFLSA-N
XLogP2.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde?
The IUPAC name of (6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde (CID 155293215) is (6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde.
What is the SMILES notation for (6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde?
The canonical SMILES for (6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde is CCC=CCC=C[C@@H]1CC(=O)NCCCCN(C=O)CCCN1.
What is the InChIKey of (6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde?
The InChIKey is FLCIFMWYBHXPJG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-2-3-4-5-6-10-17-15-18(23)20-11-7-8-13-21(16-22)14-9-12-19-17/h3-4,6,10,16-17,19H,2,5,7-9,11-15H2,1H3,(H,20,23)/t17-/m1/s1.
What are the key properties of (6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde?
(6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde has a molecular weight of 321.47 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-hepta-1,4-dienyl-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde is sourced from PubChem (CID 155293215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).