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

C31H33N7O3 — CID 123933706

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-n2cc(-c3ccc4[nH]ccc4c3)nn2)cc1
InChIInChI=1S/C31H33N7O3/c1-31(2,3)41-30(40)38-25-10-6-22(16-25)28(38)29(39)34-23(17-32)14-19-4-8-24(9-5-19)37-18-27(35-36-37)20-7-11-26-21(15-20)12-13-33-26/h4-5,7-9,11-13,15,18,22-23,25,28,33H,6,10,14,16H2,1-3H3,(H,34,39)
InChIKeyCVYWYINHJMDWDL-UHFFFAOYSA-N
MW551.65 g/mol
LogP4.75
Rot. Bonds6

About 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

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 (PubChem CID 123933706) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123933706
Molecular FormulaC31H33N7O3
Molecular Weight551.65 g/mol
Exact Mass551.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-n2cc(-c3ccc4[nH]ccc4c3)nn2)cc1
InChIInChI=1S/C31H33N7O3/c1-31(2,3)41-30(40)38-25-10-6-22(16-25)28(38)29(39)34-23(17-32)14-19-4-8-24(9-5-19)37-18-27(35-36-37)20-7-11-26-21(15-20)12-13-33-26/h4-5,7-9,11-13,15,18,22-23,25,28,33H,6,10,14,16H2,1-3H3,(H,34,39)
InChIKeyCVYWYINHJMDWDL-UHFFFAOYSA-N
XLogP4.75
TPSA128.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.65
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(C#N)Cc1ccc(-n2cc(-c3ccc4[nH]ccc4c3)nn2)cc1.
What is the InChIKey of 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?
The InChIKey is CVYWYINHJMDWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-31(2,3)41-30(40)38-25-10-6-22(16-25)28(38)29(39)34-23(17-32)14-19-4-8-24(9-5-19)37-18-27(35-36-37)20-7-11-26-21(15-20)12-13-33-26/h4-5,7-9,11-13,15,18,22-23,25,28,33H,6,10,14,16H2,1-3H3,(H,34,39).
What are the key properties of 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?
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 has a molecular weight of 551.65 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 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-(1H-indol-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123933706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).