benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C25H24N2O2 — CID 171967796

IUPACbenzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc4cnccc4c3)CC1CCC2
InChIInChI=1S/C25H24N2O2/c28-25(29-17-18-5-2-1-3-6-18)27-23-7-4-8-24(27)15-22(14-23)19-9-10-21-16-26-12-11-20(21)13-19/h1-3,5-6,9-14,16,23-24H,4,7-8,15,17H2
InChIKeyOBQYXJGUIVFRKL-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.58
Rot. Bonds3

About benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171967796) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171967796
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Namebenzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2C=C(c3ccc4cnccc4c3)CC1CCC2
InChIInChI=1S/C25H24N2O2/c28-25(29-17-18-5-2-1-3-6-18)27-23-7-4-8-24(27)15-22(14-23)19-9-10-21-16-26-12-11-20(21)13-19/h1-3,5-6,9-14,16,23-24H,4,7-8,15,17H2
InChIKeyOBQYXJGUIVFRKL-UHFFFAOYSA-N
XLogP5.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171968651
benzyl 3-(4-hydroxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969584
benzyl 3-(3-methoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969101
benzyl 3-(3,5-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969223
benzyl 3-(3,5-dibromophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969209
benzyl 3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968249
benzyl 3-(4-methoxy-3-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968197
benzyl 3-(3-methylimidazol-4-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970903
benzyl 3-[4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967918
benzyl 3-dibenzofuran-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967022
benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967441
benzyl 3-pyrimidin-5-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971422

Frequently Asked Questions

What is the IUPAC name of benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171967796) is benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCc1ccccc1)N1C2C=C(c3ccc4cnccc4c3)CC1CCC2.
What is the InChIKey of benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is OBQYXJGUIVFRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c28-25(29-17-18-5-2-1-3-6-18)27-23-7-4-8-24(27)15-22(14-23)19-9-10-21-16-26-12-11-20(21)13-19/h1-3,5-6,9-14,16,23-24H,4,7-8,15,17H2.
What are the key properties of benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 384.48 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-isoquinolin-6-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171967796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).