13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one

C20H31NO — CID 123809226

IUPAC13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one
SMILESCCC1=CCC(C)C2CC=C3N(C)C(=O)CC3(C)C2CCC1
InChIInChI=1S/C20H31NO/c1-5-15-7-6-8-17-16(14(2)9-10-15)11-12-18-20(17,3)13-19(22)21(18)4/h10,12,14,16-17H,5-9,11,13H2,1-4H3
InChIKeyDOLPFCRJFGTXQS-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.92
Rot. Bonds1

About 13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one

13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one (PubChem CID 123809226) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one.

Molecular Properties

Compound Name13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one
PubChem CID123809226
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one
SMILESCCC1=CCC(C)C2CC=C3N(C)C(=O)CC3(C)C2CCC1
InChIInChI=1S/C20H31NO/c1-5-15-7-6-8-17-16(14(2)9-10-15)11-12-18-20(17,3)13-19(22)21(18)4/h10,12,14,16-17H,5-9,11,13H2,1-4H3
InChIKeyDOLPFCRJFGTXQS-UHFFFAOYSA-N
XLogP4.92
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one?
The IUPAC name of 13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one (CID 123809226) is 13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one.
What is the SMILES notation for 13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one?
The canonical SMILES for 13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one is CCC1=CCC(C)C2CC=C3N(C)C(=O)CC3(C)C2CCC1.
What is the InChIKey of 13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one?
The InChIKey is DOLPFCRJFGTXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-5-15-7-6-8-17-16(14(2)9-10-15)11-12-18-20(17,3)13-19(22)21(18)4/h10,12,14,16-17H,5-9,11,13H2,1-4H3.
What are the key properties of 13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one?
13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one has a molecular weight of 301.47 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-2,5,10-trimethyl-5-azatricyclo[7.7.0.02,6]hexadeca-6,12-dien-4-one is sourced from PubChem (CID 123809226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).