tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C22H28N4O3 — CID 134392756

IUPACtert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)NC(C)(C)c3cccc4ncncc34)[C@@H]2C1
InChIInChI=1S/C22H28N4O3/c1-21(2,3)29-20(28)26-10-14-15(11-26)18(14)19(27)25-22(4,5)16-7-6-8-17-13(16)9-23-12-24-17/h6-9,12,14-15,18H,10-11H2,1-5H3,(H,25,27)/t14-,15+,18?
InChIKeyGSDJOWBXUQJTKT-MVVMVCHASA-N
MW396.49 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 134392756) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID134392756
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Nametert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)NC(C)(C)c3cccc4ncncc34)[C@@H]2C1
InChIInChI=1S/C22H28N4O3/c1-21(2,3)29-20(28)26-10-14-15(11-26)18(14)19(27)25-22(4,5)16-7-6-8-17-13(16)9-23-12-24-17/h6-9,12,14-15,18H,10-11H2,1-5H3,(H,25,27)/t14-,15+,18?
InChIKeyGSDJOWBXUQJTKT-MVVMVCHASA-N
XLogP3.09
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-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

tert-butyl 6-(2-imidazo[1,2-a]pyridin-3-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123975122
tert-butyl (5S)-6-[2-(1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 134398383
tert-butyl 6-[2-(7-fluoro-1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123406803
tert-butyl 6-[2-(8-methylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123686398
tert-butyl 6-[2-(2,7-dimethylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123287825
tert-butyl 6-[2-(7-chloro-1,2-benzoxazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123607747
tert-butyl 6-[2-(1-methylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123719543
tert-butyl 6-[2-(4-fluoro-1-methylindazol-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123301214
tert-butyl 6-[[2-methyl-1-[(4-methyl-3-pyridinyl)oxy]propan-2-yl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123208495
(1R,5S)-3-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-N-(2-quinazolin-4-ylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 139459302
tert-butyl (1S,5R)-6-(thiophene-2-carbonyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175855149
tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166949784

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 134392756) is tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C(C(=O)NC(C)(C)c3cccc4ncncc34)[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is GSDJOWBXUQJTKT-MVVMVCHASA-N. The full InChI is InChI=1S/C22H28N4O3/c1-21(2,3)29-20(28)26-10-14-15(11-26)18(14)19(27)25-22(4,5)16-7-6-8-17-13(16)9-23-12-24-17/h6-9,12,14-15,18H,10-11H2,1-5H3,(H,25,27)/t14-,15+,18?.
What are the key properties of tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-6-(2-quinazolin-5-ylpropan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 134392756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).