(2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one

C19H33N3O2 — CID 162985884

IUPAC(2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one
SMILESCC/C=C/C/C=C\[C@H]1CC(=O)NCCCN(C(C)=O)CCCCN1
InChIInChI=1S/C19H33N3O2/c1-3-4-5-6-7-11-18-16-19(24)21-13-10-15-22(17(2)23)14-9-8-12-20-18/h4-5,7,11,18,20H,3,6,8-10,12-16H2,1-2H3,(H,21,24)/b5-4+,11-7-/t18-/m0/s1
InChIKeyXNQNGMLBSCADES-DYTJBYSWSA-N
MW335.49 g/mol
LogP2.40
Rot. Bonds4

About (2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one

(2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one (PubChem CID 162985884) has the molecular formula C19H33N3O2 and a molecular weight of 335.49 g/mol. Its IUPAC name is (2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one.

Molecular Properties

Compound Name(2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one
PubChem CID162985884
Molecular FormulaC19H33N3O2
Molecular Weight335.49 g/mol
Exact Mass335.26
IUPAC Name(2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one
SMILESCC/C=C/C/C=C\[C@H]1CC(=O)NCCCN(C(C)=O)CCCCN1
InChIInChI=1S/C19H33N3O2/c1-3-4-5-6-7-11-18-16-19(24)21-13-10-15-22(17(2)23)14-9-8-12-20-18/h4-5,7,11,18,20H,3,6,8-10,12-16H2,1-2H3,(H,21,24)/b5-4+,11-7-/t18-/m0/s1
InChIKeyXNQNGMLBSCADES-DYTJBYSWSA-N
XLogP2.40
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-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 (2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one?
The IUPAC name of (2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one (CID 162985884) is (2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one.
What is the SMILES notation for (2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one?
The canonical SMILES for (2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one is CC/C=C/C/C=C\[C@H]1CC(=O)NCCCN(C(C)=O)CCCCN1.
What is the InChIKey of (2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one?
The InChIKey is XNQNGMLBSCADES-DYTJBYSWSA-N. The full InChI is InChI=1S/C19H33N3O2/c1-3-4-5-6-7-11-18-16-19(24)21-13-10-15-22(17(2)23)14-9-8-12-20-18/h4-5,7,11,18,20H,3,6,8-10,12-16H2,1-2H3,(H,21,24)/b5-4+,11-7-/t18-/m0/s1.
What are the key properties of (2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one?
(2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one has a molecular weight of 335.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-acetyl-2-[(1Z,4E)-hepta-1,4-dienyl]-1,5,9-triazacyclotridecan-4-one is sourced from PubChem (CID 162985884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).