tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C20H22N6O4 — CID 150979145

IUPACtert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(c3noc(Cn4ncc5ncccc5c4=O)n3)[C@@H]2C1
InChIInChI=1S/C20H22N6O4/c1-20(2,3)29-19(28)25-8-12-13(9-25)16(12)17-23-15(30-24-17)10-26-18(27)11-5-4-6-21-14(11)7-22-26/h4-7,12-13,16H,8-10H2,1-3H3/t12-,13+,16?
InChIKeyLPSJCHWTNPPJQH-OCZCAGDBSA-N
MW410.43 g/mol
LogP1.80
Rot. Bonds3

About tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 150979145) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID150979145
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Nametert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(c3noc(Cn4ncc5ncccc5c4=O)n3)[C@@H]2C1
InChIInChI=1S/C20H22N6O4/c1-20(2,3)29-19(28)25-8-12-13(9-25)16(12)17-23-15(30-24-17)10-26-18(27)11-5-4-6-21-14(11)7-22-26/h4-7,12-13,16H,8-10H2,1-3H3/t12-,13+,16?
InChIKeyLPSJCHWTNPPJQH-OCZCAGDBSA-N
XLogP1.80
TPSA116.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-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

6-[[3-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]pyrido[2,3-d]pyridazin-5-one
CID 151683955
tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 153307073
3-methyl-5-[[3-[3-(4-methyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]imidazo[4,5-d]pyridazin-4-one
CID 142422936
tert-butyl 3-(quinolin-6-ylmethylamino)azetidine-1-carboxylate
CID 103748619
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 100617259
tert-butyl 6-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166520473
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl (3S)-3-(quinolin-5-ylamino)pyrrolidine-1-carboxylate
CID 156685077
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl 2-pyrazolo[4,5-b]pyridin-1-ylacetate
CID 70817224
tert-butyl (2R)-2-ethyl-3,5-dihydro-2H-pyrido[3,2-h][1,4]benzoxazepine-4-carboxylate
CID 155730675
tert-butyl 3-(1,8-naphthyridin-2-yl)azetidine-1-carboxylate
CID 66641449

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 150979145) is tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(c3noc(Cn4ncc5ncccc5c4=O)n3)[C@@H]2C1.
What is the InChIKey of tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is LPSJCHWTNPPJQH-OCZCAGDBSA-N. The full InChI is InChI=1S/C20H22N6O4/c1-20(2,3)29-19(28)25-8-12-13(9-25)16(12)17-23-15(30-24-17)10-26-18(27)11-5-4-6-21-14(11)7-22-26/h4-7,12-13,16H,8-10H2,1-3H3/t12-,13+,16?.
What are the key properties of tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-[5-[(5-oxopyrido[2,3-d]pyridazin-6-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 150979145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).