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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

Data last refreshed: (MolForge compound catalog, from PubChem)

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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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).

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