tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C21H24N2O3 — CID 171969880

IUPACtert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cncc4ccccc34)CC1COC2
InChIInChI=1S/C21H24N2O3/c1-21(2,3)26-20(24)23-16-8-15(9-17(23)13-25-12-16)19-11-22-10-14-6-4-5-7-18(14)19/h4-8,10-11,16-17H,9,12-13H2,1-3H3
InChIKeySKVHMQSHMWZDSB-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.03
Rot. Bonds1

About tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171969880) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171969880
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Nametert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cncc4ccccc34)CC1COC2
InChIInChI=1S/C21H24N2O3/c1-21(2,3)26-20(24)23-16-8-15(9-17(23)13-25-12-16)19-11-22-10-14-6-4-5-7-18(14)19/h4-8,10-11,16-17H,9,12-13H2,1-3H3
InChIKeySKVHMQSHMWZDSB-UHFFFAOYSA-N
XLogP4.03
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171969880) is tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cncc4ccccc34)CC1COC2.
What is the InChIKey of tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is SKVHMQSHMWZDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-21(2,3)26-20(24)23-16-8-15(9-17(23)13-25-12-16)19-11-22-10-14-6-4-5-7-18(14)19/h4-8,10-11,16-17H,9,12-13H2,1-3H3.
What are the key properties of tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-isoquinolin-4-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171969880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).