tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C26H32N6O3 — CID 123217942

IUPACtert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-n2cc(C3CC3)nn2)cc1
InChIInChI=1S/C26H32N6O3/c1-26(2,3)35-25(34)32-21-11-8-18(13-21)23(32)24(33)28-19(14-27)12-16-4-9-20(10-5-16)31-15-22(29-30-31)17-6-7-17/h4-5,9-10,15,17-19,21,23H,6-8,11-13H2,1-3H3,(H,28,33)
InChIKeyZXTXQDXVVIBXTA-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.48
Rot. Bonds6

About tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123217942) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID123217942
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Nametert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-n2cc(C3CC3)nn2)cc1
InChIInChI=1S/C26H32N6O3/c1-26(2,3)35-25(34)32-21-11-8-18(13-21)23(32)24(33)28-19(14-27)12-16-4-9-20(10-5-16)31-15-22(29-30-31)17-6-7-17/h4-5,9-10,15,17-19,21,23H,6-8,11-13H2,1-3H3,(H,28,33)
InChIKeyZXTXQDXVVIBXTA-UHFFFAOYSA-N
XLogP3.48
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 89471765
tert-butyl 3-[[1-cyano-2-[4-[4-(1H-indol-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123933706
tert-butyl 3-[[1-cyano-2-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123854930
tert-butyl (1R,3S,4S)-3-[[(1S)-2-[4-[amino-[(Z)-2-amino-2-(5-chloro-2-pyridinyl)ethenyl]amino]phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 130280504
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-(1,3,3-trimethyl-2-oxoindol-6-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 89471784
tert-butyl (1R,3S,4S)-3-[[2-[4-(2-aminophenyl)-3-(hydroxymethyl)phenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430293
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[9-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]carbazol-3-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 130439742
tert-butyl (1R,3S,4S)-3-[[1-cyano-2-[3-(hydroxymethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430836
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-(2-fluoro-4-morpholin-4-ylphenyl)ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90443232
tert-butyl 3-[[2-[5-(5-acetylthiophen-2-yl)thiophen-2-yl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123766324
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[2-fluoro-4-(4-methylsulfonyl-2-oxo-1-pyridinyl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430558
tert-butyl (1R,3S,4S)-3-[[2-[4-(4-carbamoylphenyl)-2-fluorophenyl]-1-cyanoethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 90430159

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123217942) is tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-n2cc(C3CC3)nn2)cc1.
What is the InChIKey of tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZXTXQDXVVIBXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-26(2,3)35-25(34)32-21-11-8-18(13-21)23(32)24(33)28-19(14-27)12-16-4-9-20(10-5-16)31-15-22(29-30-31)17-6-7-17/h4-5,9-10,15,17-19,21,23H,6-8,11-13H2,1-3H3,(H,28,33).
What are the key properties of tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 476.58 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-cyano-2-[4-(4-cyclopropyltriazol-1-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123217942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).