tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate

C26H32N2O6 — CID 167525017

IUPACtert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Oc3coc(CN4CCc5ccccc5C4)cc3=O)CO2)C1
InChIInChI=1S/C26H32N2O6/c1-25(2,3)34-24(30)28-16-26(17-28)11-21(14-32-26)33-23-15-31-20(10-22(23)29)13-27-9-8-18-6-4-5-7-19(18)12-27/h4-7,10,15,21H,8-9,11-14,16-17H2,1-3H3
InChIKeyASZPVVZHQDPPCX-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.36
Rot. Bonds4

About tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate

tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 167525017) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID167525017
Molecular FormulaC26H32N2O6
Molecular Weight468.55 g/mol
Exact Mass468.23
IUPAC Nametert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Oc3coc(CN4CCc5ccccc5C4)cc3=O)CO2)C1
InChIInChI=1S/C26H32N2O6/c1-25(2,3)34-24(30)28-16-26(17-28)11-21(14-32-26)33-23-15-31-20(10-22(23)29)13-27-9-8-18-6-4-5-7-19(18)12-27/h4-7,10,15,21H,8-9,11-14,16-17H2,1-3H3
InChIKeyASZPVVZHQDPPCX-UHFFFAOYSA-N
XLogP3.36
TPSA81.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]pyran-4-one
CID 7292899
tert-butyl N-[(1S,3R)-3-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]cyclopentyl]carbamate
CID 142383301
N-cyclohexyl-2-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxyacetamide
CID 7292933
methyl 5-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]furan-2-carboxylate
CID 7292989
tert-butyl 7-(difluoromethoxy)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 146272659
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151944
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-(morpholin-4-ylmethyl)pyran-4-one
CID 75491521
tert-butyl 7-(aminomethyl)-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 121229340
4-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]-2-fluoro-N-methylbenzamide
CID 135152379
tert-butyl 8-[(2-phenylmethoxycarbonyl-2-azaspiro[3.3]heptan-6-yl)oxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 176923168
4-[[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]oxymethyl]piperidine-1-carboxylic acid
CID 135152201
tert-butyl (4R,5R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-hydroxyazepane-1-carboxylate
CID 168859638

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate (CID 167525017) is tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(Oc3coc(CN4CCc5ccccc5C4)cc3=O)CO2)C1.
What is the InChIKey of tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is ASZPVVZHQDPPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-25(2,3)34-24(30)28-16-26(17-28)11-21(14-32-26)33-23-15-31-20(10-22(23)29)13-27-9-8-18-6-4-5-7-19(18)12-27/h4-7,10,15,21H,8-9,11-14,16-17H2,1-3H3.
What are the key properties of tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate?
tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 468.55 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-oxopyran-3-yl]oxy-5-oxa-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 167525017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).