tert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide

C24H35N5O3 — CID 171564437

IUPACtert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide
SMILESCC(C)(C)OC(=O)N1CC2CC(C2)C1.CC(C)(NN=O)c1nc(C2CC2)c2ccccn12
InChIInChI=1S/C13H16N4O.C11H19NO2/c1-13(2,15-16-18)12-14-11(9-6-7-9)10-5-3-4-8-17(10)12;1-11(2,3)14-10(13)12-6-8-4-9(5-8)7-12/h3-5,8-9H,6-7H2,1-2H3,(H,15,18);8-9H,4-7H2,1-3H3
InChIKeyMNYTXKYPLAZXGQ-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.98
Rot. Bonds4

About tert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide

tert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide (PubChem CID 171564437) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is tert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide.

Molecular Properties

Compound Nametert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide
PubChem CID171564437
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Nametert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide
SMILESCC(C)(C)OC(=O)N1CC2CC(C2)C1.CC(C)(NN=O)c1nc(C2CC2)c2ccccn12
InChIInChI=1S/C13H16N4O.C11H19NO2/c1-13(2,15-16-18)12-14-11(9-6-7-9)10-5-3-4-8-17(10)12;1-11(2,3)14-10(13)12-6-8-4-9(5-8)7-12/h3-5,8-9H,6-7H2,1-2H3,(H,15,18);8-9H,4-7H2,1-3H3
InChIKeyMNYTXKYPLAZXGQ-UHFFFAOYSA-N
XLogP4.98
TPSA88.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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 3-(1-bromoimidazo[1,5-a]pyridin-3-yl)piperidine-1-carboxylate
CID 171544233
tert-butyl morpholine-4-carboxylate;N-[2-(1-cyclopropyl-8-methylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]formamide
CID 145079686
tert-butyl (5R)-7-benzyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 135043490
tert-butyl (3R)-3-hydroxy-8-azabicyclo[4.3.1]decane-8-carboxylate
CID 146663971
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-(8-methoxyimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 171564457
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
tert-butyl 5-(3-cyclononylimidazo[1,5-a]pyridin-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 171543664
tert-butyl 3-(1,8-naphthyridin-2-yl)azetidine-1-carboxylate
CID 66641449
tert-butyl (3R)-3-(1-methylindol-2-yl)piperidine-1-carboxylate
CID 97181730
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide?
The IUPAC name of tert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide (CID 171564437) is tert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide.
What is the SMILES notation for tert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide?
The canonical SMILES for tert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide is CC(C)(C)OC(=O)N1CC2CC(C2)C1.CC(C)(NN=O)c1nc(C2CC2)c2ccccn12.
What is the InChIKey of tert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide?
The InChIKey is MNYTXKYPLAZXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O.C11H19NO2/c1-13(2,15-16-18)12-14-11(9-6-7-9)10-5-3-4-8-17(10)12;1-11(2,3)14-10(13)12-6-8-4-9(5-8)7-12/h3-5,8-9H,6-7H2,1-2H3,(H,15,18);8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide?
tert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide has a molecular weight of 441.58 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-azabicyclo[3.1.1]heptane-3-carboxylate;N-[2-(1-cyclopropylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]nitrous amide is sourced from PubChem (CID 171564437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).