tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate

C20H26N4O5S — CID 138622728

IUPACtert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)n2c(cc3cnc(S(C)(=O)=O)nc32)C1=O
InChIInChI=1S/C20H26N4O5S/c1-19(2,3)29-18(26)23-12-20(8-6-5-7-9-20)24-14(16(23)25)10-13-11-21-17(22-15(13)24)30(4,27)28/h10-11H,5-9,12H2,1-4H3
InChIKeyVEOKNMGPOIBBDM-UHFFFAOYSA-N
MW434.52 g/mol
LogP2.89
Rot. Bonds1

About tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate

tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate (PubChem CID 138622728) has the molecular formula C20H26N4O5S and a molecular weight of 434.52 g/mol. Its IUPAC name is tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
PubChem CID138622728
Molecular FormulaC20H26N4O5S
Molecular Weight434.52 g/mol
Exact Mass434.16
IUPAC Nametert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CCCCC2)n2c(cc3cnc(S(C)(=O)=O)nc32)C1=O
InChIInChI=1S/C20H26N4O5S/c1-19(2,3)29-18(26)23-12-20(8-6-5-7-9-20)24-14(16(23)25)10-13-11-21-17(22-15(13)24)30(4,27)28/h10-11H,5-9,12H2,1-4H3
InChIKeyVEOKNMGPOIBBDM-UHFFFAOYSA-N
XLogP2.89
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate with MolForge

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Related Compounds

tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
CID 90445595
tert-butyl (3S,4R)-4-methyl-3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]piperidine-1-carboxylate
CID 155223105
tert-butyl 5,7-dibromo-8-methyl-4-(8-methyl-2-methylsulfonyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 169232556
tert-butyl 1-(2-chloropyrimidin-4-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
CID 138595667
tert-butyl 2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 124518676
tert-butyl 1-(5-formyl-2-sulfanylidene-1H-pyrimidin-6-yl)-3-oxo-1,4-diazaspiro[5.5]undecane-4-carboxylate
CID 138622711
6-bromo-8-[(2-methylpropan-2-yl)oxy]-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
CID 58395568
tert-butyl 4-(2-methylsulfonylpyrimidin-5-yl)piperazine-1-carboxylate
CID 168896507
tert-butyl 1-oxo-2-azaspiro[4.4]nonane-2-carboxylate
CID 139533484
tert-butyl (3R,4S)-3-methoxy-4-[(2-methylsulfonyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl)methyl]pyrrolidine-1-carboxylate
CID 171500569
tert-butyl 3-bromo-7-oxo-5H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 171487998
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methylsulfonyl-7-oxo-8-[(1R)-1-phenylethyl]pyrido[2,3-d]pyrimidin-5-yl]carbamate
CID 177309563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate?
The IUPAC name of tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate (CID 138622728) is tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate.
What is the SMILES notation for tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate?
The canonical SMILES for tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate is CC(C)(C)OC(=O)N1CC2(CCCCC2)n2c(cc3cnc(S(C)(=O)=O)nc32)C1=O.
What is the InChIKey of tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate?
The InChIKey is VEOKNMGPOIBBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O5S/c1-19(2,3)29-18(26)23-12-20(8-6-5-7-9-20)24-14(16(23)25)10-13-11-21-17(22-15(13)24)30(4,27)28/h10-11H,5-9,12H2,1-4H3.
What are the key properties of tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate?
tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate has a molecular weight of 434.52 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylsulfonyl-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate is sourced from PubChem (CID 138622728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).