(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate

C22H27N3O3 — CID 11976869

IUPAC(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate
SMILESCC(C)(C)C1CCC2(CC1)CC(OC(=O)Nc1cccc3cnccc13)=NO2
InChIInChI=1S/C22H27N3O3/c1-21(2,3)16-7-10-22(11-8-16)13-19(25-28-22)27-20(26)24-18-6-4-5-15-14-23-12-9-17(15)18/h4-6,9,12,14,16H,7-8,10-11,13H2,1-3H3,(H,24,26)
InChIKeyBPOHSXRAFQXWJM-UHFFFAOYSA-N
MW381.48 g/mol
LogP5.49
Rot. Bonds1

About (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate

(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate (PubChem CID 11976869) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate.

Molecular Properties

Compound Name(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate
PubChem CID11976869
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate
SMILESCC(C)(C)C1CCC2(CC1)CC(OC(=O)Nc1cccc3cnccc13)=NO2
InChIInChI=1S/C22H27N3O3/c1-21(2,3)16-7-10-22(11-8-16)13-19(25-28-22)27-20(26)24-18-6-4-5-15-14-23-12-9-17(15)18/h4-6,9,12,14,16H,7-8,10-11,13H2,1-3H3,(H,24,26)
InChIKeyBPOHSXRAFQXWJM-UHFFFAOYSA-N
XLogP5.49
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate?
The IUPAC name of (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate (CID 11976869) is (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate.
What is the SMILES notation for (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate?
The canonical SMILES for (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate is CC(C)(C)C1CCC2(CC1)CC(OC(=O)Nc1cccc3cnccc13)=NO2.
What is the InChIKey of (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate?
The InChIKey is BPOHSXRAFQXWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-21(2,3)16-7-10-22(11-8-16)13-19(25-28-22)27-20(26)24-18-6-4-5-15-14-23-12-9-17(15)18/h4-6,9,12,14,16H,7-8,10-11,13H2,1-3H3,(H,24,26).
What are the key properties of (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate?
(8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate has a molecular weight of 381.48 g/mol, XLogP of 5.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-en-3-yl) N-isoquinolin-5-ylcarbamate is sourced from PubChem (CID 11976869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).