1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

C22H26N2O — CID 6438286

IUPAC1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1CN(C/C=C/c1cccc3ccccc13)C2
InChIInChI=1S/C22H26N2O/c1-2-22(25)24-19-12-13-20(24)16-23(15-19)14-6-10-18-9-5-8-17-7-3-4-11-21(17)18/h3-11,19-20H,2,12-16H2,1H3/b10-6+
InChIKeyGJFVNSRHUHISNV-UXBLZVDNSA-N
MW334.46 g/mol
LogP3.94
Rot. Bonds4

About 1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one

1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (PubChem CID 6438286) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
PubChem CID6438286
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one
SMILESCCC(=O)N1C2CCC1CN(C/C=C/c1cccc3ccccc13)C2
InChIInChI=1S/C22H26N2O/c1-2-22(25)24-19-12-13-20(24)16-23(15-19)14-6-10-18-9-5-8-17-7-3-4-11-21(17)18/h3-11,19-20H,2,12-16H2,1H3/b10-6+
InChIKeyGJFVNSRHUHISNV-UXBLZVDNSA-N
XLogP3.94
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The IUPAC name of 1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one (CID 6438286) is 1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one.
What is the SMILES notation for 1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The canonical SMILES for 1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is CCC(=O)N1C2CCC1CN(C/C=C/c1cccc3ccccc13)C2.
What is the InChIKey of 1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
The InChIKey is GJFVNSRHUHISNV-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H26N2O/c1-2-22(25)24-19-12-13-20(24)16-23(15-19)14-6-10-18-9-5-8-17-7-3-4-11-21(17)18/h3-11,19-20H,2,12-16H2,1H3/b10-6+.
What are the key properties of 1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one?
1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one has a molecular weight of 334.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-naphthalen-1-ylprop-2-enyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-one is sourced from PubChem (CID 6438286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).