tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate

C19H22N4O2 — CID 67979323

IUPACtert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc3ccnn3c(C3=CC=C3)c2CC1
InChIInChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)22-11-8-14-15(9-12-22)21-16-7-10-20-23(16)17(14)13-5-4-6-13/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyWZXOXCHKFLOBEN-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.02
Rot. Bonds1

About tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate

tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate (PubChem CID 67979323) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate
PubChem CID67979323
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Nametert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc3ccnn3c(C3=CC=C3)c2CC1
InChIInChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)22-11-8-14-15(9-12-22)21-16-7-10-20-23(16)17(14)13-5-4-6-13/h4-7,10H,8-9,11-12H2,1-3H3
InChIKeyWZXOXCHKFLOBEN-UHFFFAOYSA-N
XLogP3.02
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate
CID 86667170
tert-butyl 2-methyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-6-carboxylate
CID 131168226
1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid
CID 67979315
tert-butyl 2-[difluoro(phenyl)methyl]-4-(methylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 59312365
tert-butyl 3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidine-1-carboxylate
CID 86664785
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl (3S)-3-(7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 124518617
tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 89260936
tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006386
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate?
The IUPAC name of tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate (CID 67979323) is tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate.
What is the SMILES notation for tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate?
The canonical SMILES for tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate is CC(C)(C)OC(=O)N1CCc2nc3ccnn3c(C3=CC=C3)c2CC1.
What is the InChIKey of tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate?
The InChIKey is WZXOXCHKFLOBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)22-11-8-14-15(9-12-22)21-16-7-10-20-23(16)17(14)13-5-4-6-13/h4-7,10H,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate?
tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate is sourced from PubChem (CID 67979323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).