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

C18H31N3O2 — CID 139594921

IUPAC(6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde
SMILESCC/C=C\C/C=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)/b4-3-,10-6-/t17-/m1/s1
InChIKeyFLCIFMWYBHXPJG-CVRKVALTSA-N
MW321.47 g/mol
LogP2.01
Rot. Bonds5

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

(6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde (PubChem CID 139594921) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is (6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde.

Molecular Properties

Compound Name(6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde
PubChem CID139594921
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name(6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde
SMILESCC/C=C\C/C=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)/b4-3-,10-6-/t17-/m1/s1
InChIKeyFLCIFMWYBHXPJG-CVRKVALTSA-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'}

Analyze (6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde with MolForge

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Related Compounds

(4Z,7Z,10Z,13Z,16Z,19Z)-N-propan-2-yldocosa-4,7,10,13,16,19-hexaenamide
CID 132092762
18-Deoxypalustrine
CID 139594573
Palustridiene
CID 155293166
N5-Formylpalustridiene
CID 155293215
Loesenerin
CID 13994612
Myricoidine Picrate
CID 5387595
(4S)-4-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-2-one
CID 139594204
(2R)-9-acetyl-2-[(1Z,4Z)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one
CID 13994608
2-[(1E,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one
CID 5903553
(2R)-2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one
CID 10902523
2-[(Z)-hept-1-enyl]-1,5,9-triazacyclotridecan-4-one
CID 21595317
(Z)-N-[3-[4-[3-[3-[[(Z)-hept-4-enoyl]amino]propyl-methylamino]propyl-methylamino]butyl-methylamino]propyl]hept-4-enamide
CID 57736187

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde?
The IUPAC name of (6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde (CID 139594921) is (6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde.
What is the SMILES notation for (6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde?
The canonical SMILES for (6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde is CC/C=C\C/C=C\[C@@H]1CC(=O)NCCCCN(C=O)CCCN1.
What is the InChIKey of (6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde?
The InChIKey is FLCIFMWYBHXPJG-CVRKVALTSA-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)/b4-3-,10-6-/t17-/m1/s1.
What are the key properties of (6S)-6-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde?
(6S)-6-[(1Z,4Z)-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-[(1Z,4Z)-hepta-1,4-dienyl]-8-oxo-1,5,9-triazacyclotridecane-1-carbaldehyde is sourced from PubChem (CID 139594921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).