4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C20H35N3O — CID 72877473

IUPAC4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCC(C)=CCC/C(C)=C/CN1CCN(C)C2(CCNC(=O)CC2)C1
InChIInChI=1S/C20H35N3O/c1-17(2)6-5-7-18(3)9-13-23-15-14-22(4)20(16-23)10-8-19(24)21-12-11-20/h6,9H,5,7-8,10-16H2,1-4H3,(H,21,24)/b18-9+
InChIKeyZSHVUOMWGFHBRB-GIJQJNRQSA-N
MW333.52 g/mol
LogP2.97
Rot. Bonds5

About 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72877473) has the molecular formula C20H35N3O and a molecular weight of 333.52 g/mol. Its IUPAC name is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72877473
Molecular FormulaC20H35N3O
Molecular Weight333.52 g/mol
Exact Mass333.28
IUPAC Name4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCC(C)=CCC/C(C)=C/CN1CCN(C)C2(CCNC(=O)CC2)C1
InChIInChI=1S/C20H35N3O/c1-17(2)6-5-7-18(3)9-13-23-15-14-22(4)20(16-23)10-8-19(24)21-12-11-20/h6,9H,5,7-8,10-16H2,1-4H3,(H,21,24)/b18-9+
InChIKeyZSHVUOMWGFHBRB-GIJQJNRQSA-N
XLogP2.97
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72877473) is 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is CC(C)=CCC/C(C)=C/CN1CCN(C)C2(CCNC(=O)CC2)C1.
What is the InChIKey of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is ZSHVUOMWGFHBRB-GIJQJNRQSA-N. The full InChI is InChI=1S/C20H35N3O/c1-17(2)6-5-7-18(3)9-13-23-15-14-22(4)20(16-23)10-8-19(24)21-12-11-20/h6,9H,5,7-8,10-16H2,1-4H3,(H,21,24)/b18-9+.
What are the key properties of 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 333.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72877473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).