1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

C20H26N2O — CID 6436937

IUPAC1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1N(C/C=C/C=C/c1ccccc1)CC2
InChIInChI=1S/C20H26N2O/c1-2-20(23)22-18-12-13-19(22)21(16-14-18)15-8-4-7-11-17-9-5-3-6-10-17/h3-11,18-19H,2,12-16H2,1H3/b8-4+,11-7+
InChIKeySWIUQMCZUSABHL-RIALUSDFSA-N
MW310.44 g/mol
LogP3.69
Rot. Bonds5

About 1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (PubChem CID 6436937) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
PubChem CID6436937
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1N(C/C=C/C=C/c1ccccc1)CC2
InChIInChI=1S/C20H26N2O/c1-2-20(23)22-18-12-13-19(22)21(16-14-18)15-8-4-7-11-17-9-5-3-6-10-17/h3-11,18-19H,2,12-16H2,1H3/b8-4+,11-7+
InChIKeySWIUQMCZUSABHL-RIALUSDFSA-N
XLogP3.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The IUPAC name of 1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (CID 6436937) is 1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.
What is the SMILES notation for 1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The canonical SMILES for 1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is CCC(=O)N1C2CCC1N(C/C=C/C=C/c1ccccc1)CC2.
What is the InChIKey of 1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The InChIKey is SWIUQMCZUSABHL-RIALUSDFSA-N. The full InChI is InChI=1S/C20H26N2O/c1-2-20(23)22-18-12-13-19(22)21(16-14-18)15-8-4-7-11-17-9-5-3-6-10-17/h3-11,18-19H,2,12-16H2,1H3/b8-4+,11-7+.
What are the key properties of 1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one has a molecular weight of 310.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2E,4E)-5-phenylpenta-2,4-dienyl]-2,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is sourced from PubChem (CID 6436937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).