tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate

C26H36N4O3 — CID 12002607

IUPACtert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCCc1nn(C2CCCC2)c2cc(C3=NOC4(CCN(C(=O)OC(C)(C)C)CC4)C3)ccc12
InChIInChI=1S/C26H36N4O3/c1-5-21-20-11-10-18(16-23(20)30(27-21)19-8-6-7-9-19)22-17-26(33-28-22)12-14-29(15-13-26)24(31)32-25(2,3)4/h10-11,16,19H,5-9,12-15,17H2,1-4H3
InChIKeySHZFYPSPBHFMCE-UHFFFAOYSA-N
MW452.60 g/mol
LogP5.61
Rot. Bonds3

About tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate

tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate (PubChem CID 12002607) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
PubChem CID12002607
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Nametert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCCc1nn(C2CCCC2)c2cc(C3=NOC4(CCN(C(=O)OC(C)(C)C)CC4)C3)ccc12
InChIInChI=1S/C26H36N4O3/c1-5-21-20-11-10-18(16-23(20)30(27-21)19-8-6-7-9-19)22-17-26(33-28-22)12-14-29(15-13-26)24(31)32-25(2,3)4/h10-11,16,19H,5-9,12-15,17H2,1-4H3
InChIKeySHZFYPSPBHFMCE-UHFFFAOYSA-N
XLogP5.61
TPSA68.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2-methoxy-5-(1-oxa-2-azaspiro[4.4]non-2-en-3-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 25012754
tert-butyl 4-(3-bromoindazol-1-yl)azepane-1-carboxylate
CID 178042915
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-6-phenylindazole-4-carboxylic acid
CID 24746486
4-[5-(1-cyclopentyl-3-ethylindazol-6-yl)pyrazol-1-yl]-N-methylbenzamide
CID 143218430
tert-butyl 4-(5-hydroxy-3-phenyl-4H-1,2-oxazol-5-yl)piperidine-1-carboxylate
CID 59731869
tert-butyl (5R)-3-bromo-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
CID 58134908
tert-butyl 3-(3-bromoindazol-1-yl)piperidine-1-carboxylate;ethane
CID 171544267
1-[3-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]propan-1-one
CID 123292550
tert-butyl 7-[4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081518
tert-butyl 6-(1-cyclopropylisoquinolin-6-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 135124819
3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylic acid
CID 69317469
2,2-diphenyl-1-(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)propan-1-one
CID 69279340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate (CID 12002607) is tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate is CCc1nn(C2CCCC2)c2cc(C3=NOC4(CCN(C(=O)OC(C)(C)C)CC4)C3)ccc12.
What is the InChIKey of tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The InChIKey is SHZFYPSPBHFMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-5-21-20-11-10-18(16-23(20)30(27-21)19-8-6-7-9-19)22-17-26(33-28-22)12-14-29(15-13-26)24(31)32-25(2,3)4/h10-11,16,19H,5-9,12-15,17H2,1-4H3.
What are the key properties of tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-cyclopentyl-3-ethylindazol-6-yl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate is sourced from PubChem (CID 12002607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).