tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate

C32H33N8O2+ — CID 68907977

IUPACtert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate
SMILESCC(Nc1cc(-c2cc3nncn3c(N3CC4=[N+](C(=O)OC(C)(C)C)CC3C4)n2)ccn1)c1cccc2ccccc12
InChIInChI=1S/C32H33N8O2/c1-20(25-11-7-9-21-8-5-6-10-26(21)25)35-28-14-22(12-13-33-28)27-16-29-37-34-19-40(29)30(36-27)38-17-24-15-23(38)18-39(24)31(41)42-32(2,3)4/h5-14,16,19-20,23H,15,17-18H2,1-4H3,(H,33,35)/q+1
InChIKeyPXCDFXDWHSXXGL-UHFFFAOYSA-N
MW561.67 g/mol
LogP5.49
Rot. Bonds5

About tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate

tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate (PubChem CID 68907977) has the molecular formula C32H33N8O2+ and a molecular weight of 561.67 g/mol. Its IUPAC name is tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate
PubChem CID68907977
Molecular FormulaC32H33N8O2+
Molecular Weight561.67 g/mol
Exact Mass561.27
IUPAC Nametert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate
SMILESCC(Nc1cc(-c2cc3nncn3c(N3CC4=[N+](C(=O)OC(C)(C)C)CC3C4)n2)ccn1)c1cccc2ccccc12
InChIInChI=1S/C32H33N8O2/c1-20(25-11-7-9-21-8-5-6-10-26(21)25)35-28-14-22(12-13-33-28)27-16-29-37-34-19-40(29)30(36-27)38-17-24-15-23(38)18-39(24)31(41)42-32(2,3)4/h5-14,16,19-20,23H,15,17-18H2,1-4H3,(H,33,35)/q+1
InChIKeyPXCDFXDWHSXXGL-UHFFFAOYSA-N
XLogP5.49
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate?
The IUPAC name of tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate (CID 68907977) is tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate?
The canonical SMILES for tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate is CC(Nc1cc(-c2cc3nncn3c(N3CC4=[N+](C(=O)OC(C)(C)C)CC3C4)n2)ccn1)c1cccc2ccccc12.
What is the InChIKey of tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate?
The InChIKey is PXCDFXDWHSXXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N8O2/c1-20(25-11-7-9-21-8-5-6-10-26(21)25)35-28-14-22(12-13-33-28)27-16-29-37-34-19-40(29)30(36-27)38-17-24-15-23(38)18-39(24)31(41)42-32(2,3)4/h5-14,16,19-20,23H,15,17-18H2,1-4H3,(H,33,35)/q+1.
What are the key properties of tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate?
tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate has a molecular weight of 561.67 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[7-[2-(1-naphthalen-1-ylethylamino)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]-5-aza-2-azoniabicyclo[2.2.1]hept-1-ene-2-carboxylate is sourced from PubChem (CID 68907977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).