tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C22H26N2O2 — CID 171969979

IUPACtert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cncc4ccccc34)CC1CCC2
InChIInChI=1S/C22H26N2O2/c1-22(2,3)26-21(25)24-17-8-6-9-18(24)12-16(11-17)20-14-23-13-15-7-4-5-10-19(15)20/h4-5,7,10-11,13-14,17-18H,6,8-9,12H2,1-3H3
InChIKeyLMISTACTKGTXHC-UHFFFAOYSA-N
MW350.46 g/mol
LogP5.18
Rot. Bonds1

About tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171969979) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171969979
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Nametert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cncc4ccccc34)CC1CCC2
InChIInChI=1S/C22H26N2O2/c1-22(2,3)26-21(25)24-17-8-6-9-18(24)12-16(11-17)20-14-23-13-15-7-4-5-10-19(15)20/h4-5,7,10-11,13-14,17-18H,6,8-9,12H2,1-3H3
InChIKeyLMISTACTKGTXHC-UHFFFAOYSA-N
XLogP5.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969880
tert-butyl 3-(2-methylnaphthalen-1-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969249
tert-butyl 3-dibenzofuran-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967713
tert-butyl 3-(2-phenoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967884
tert-butyl 3-(2-ethenylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972168
tert-butyl 3-(2-chloro-3-fluoro-4-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972273
tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972132
tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970515
tert-butyl 3-(9H-fluoren-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967728
4-(8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)isoquinoline
CID 18689912
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171969979) is tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cncc4ccccc34)CC1CCC2.
What is the InChIKey of tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is LMISTACTKGTXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-22(2,3)26-21(25)24-17-8-6-9-18(24)12-16(11-17)20-14-23-13-15-7-4-5-10-19(15)20/h4-5,7,10-11,13-14,17-18H,6,8-9,12H2,1-3H3.
What are the key properties of tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 5.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-isoquinolin-4-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171969979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).