tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate

C18H22N4O2 — CID 58394482

IUPACtert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(n2cnc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)24-15(23)8-11-6-12(7-11)22-10-21-14-9-20-17-13(16(14)22)4-5-19-17/h4-5,9-12H,6-8H2,1-3H3,(H,19,20)
InChIKeyCGGXOZMLAOUSKC-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.60
Rot. Bonds3

About tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate

tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate (PubChem CID 58394482) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate
PubChem CID58394482
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Nametert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(n2cnc3cnc4[nH]ccc4c32)C1
InChIInChI=1S/C18H22N4O2/c1-18(2,3)24-15(23)8-11-6-12(7-11)22-10-21-14-9-20-17-13(16(14)22)4-5-19-17/h4-5,9-12H,6-8H2,1-3H3,(H,19,20)
InChIKeyCGGXOZMLAOUSKC-UHFFFAOYSA-N
XLogP3.60
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate with MolForge

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Related Compounds

Tert-Butyl [(1r,3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)cyclopentyl]carbamate
CID 53341503
[4-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl][(2s)-1-(Propan-2-Yl)pyrrolidin-2-Yl]methanone
CID 53341544
Cyclohexanol, 3-(2-MethyliMidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(6H)-yl)-, (1R,3R)-
CID 56929216
trans-(1R,3R)-3-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexan-1-ol
CID 58395150
N-[2-(3-cyclohexyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl)ethyl]acetamide
CID 58395158
methyl N-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamate
CID 58395193
3-Methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one
CID 58395268
2-methyl-N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]propanamide
CID 58395280
4-Methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290
[(2R)-1-methylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
CID 58395328
[(2S)-1-methylpyrrolidin-2-yl]-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
CID 58395366
tert-butyl N-[(1S,3R)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamate
CID 58395421

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate?
The IUPAC name of tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate (CID 58394482) is tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate?
The canonical SMILES for tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate is CC(C)(C)OC(=O)CC1CC(n2cnc3cnc4[nH]ccc4c32)C1.
What is the InChIKey of tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate?
The InChIKey is CGGXOZMLAOUSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-18(2,3)24-15(23)8-11-6-12(7-11)22-10-21-14-9-20-17-13(16(14)22)4-5-19-17/h4-5,9-12H,6-8H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate?
tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate has a molecular weight of 326.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclobutyl]acetate is sourced from PubChem (CID 58394482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).