1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid

C21H28N2O3 — CID 174236253

IUPAC1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid
SMILESC=CC(=O)N1CCc2ccc(NC34CCC(CC3)CC4)cc2C1.O=CO
InChIInChI=1S/C20H26N2O.CH2O2/c1-2-19(23)22-12-8-16-3-4-18(13-17(16)14-22)21-20-9-5-15(6-10-20)7-11-20;2-1-3/h2-4,13,15,21H,1,5-12,14H2;1H,(H,2,3)
InChIKeyFNSDMBWSYLUVDC-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.59
Rot. Bonds3

About 1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid

1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid (PubChem CID 174236253) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid.

Molecular Properties

Compound Name1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid
PubChem CID174236253
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid
SMILESC=CC(=O)N1CCc2ccc(NC34CCC(CC3)CC4)cc2C1.O=CO
InChIInChI=1S/C20H26N2O.CH2O2/c1-2-19(23)22-12-8-16-3-4-18(13-17(16)14-22)21-20-9-5-15(6-10-20)7-11-20;2-1-3/h2-4,13,15,21H,1,5-12,14H2;1H,(H,2,3)
InChIKeyFNSDMBWSYLUVDC-UHFFFAOYSA-N
XLogP3.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid?
The IUPAC name of 1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid (CID 174236253) is 1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid.
What is the SMILES notation for 1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid?
The canonical SMILES for 1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid is C=CC(=O)N1CCc2ccc(NC34CCC(CC3)CC4)cc2C1.O=CO.
What is the InChIKey of 1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid?
The InChIKey is FNSDMBWSYLUVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O.CH2O2/c1-2-19(23)22-12-8-16-3-4-18(13-17(16)14-22)21-20-9-5-15(6-10-20)7-11-20;2-1-3/h2-4,13,15,21H,1,5-12,14H2;1H,(H,2,3).
What are the key properties of 1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid?
1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid has a molecular weight of 356.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-bicyclo[2.2.2]octanylamino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;formic acid is sourced from PubChem (CID 174236253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).