tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate

C19H22N4O2 — CID 136610771

IUPACtert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2[nH]cnc3cnc4nccc4c23)C1
InChIInChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)12-5-4-11(8-12)16-15-13-6-7-20-17(13)21-9-14(15)22-10-23-16/h6-7,9-12H,4-5,8H2,1-3H3,(H,22,23)
InChIKeyCWYNQJMEOMVRET-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate

tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate (PubChem CID 136610771) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate
PubChem CID136610771
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Nametert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2[nH]cnc3cnc4nccc4c23)C1
InChIInChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)12-5-4-11(8-12)16-15-13-6-7-20-17(13)21-9-14(15)22-10-23-16/h6-7,9-12H,4-5,8H2,1-3H3,(H,22,23)
InChIKeyCWYNQJMEOMVRET-UHFFFAOYSA-N
XLogP3.73
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate (CID 136610771) is tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(c2[nH]cnc3cnc4nccc4c23)C1.
What is the InChIKey of tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate?
The InChIKey is CWYNQJMEOMVRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-19(2,3)25-18(24)12-5-4-11(8-12)16-15-13-6-7-20-17(13)21-9-14(15)22-10-23-16/h6-7,9-12H,4-5,8H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate?
tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate has a molecular weight of 338.41 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)cyclopentane-1-carboxylate is sourced from PubChem (CID 136610771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).