tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

C20H17N5O4 — CID 153426204

IUPACtert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cccnc3[N+](=O)[O-])nc21
InChIInChI=1S/C20H17N5O4/c1-20(2,3)29-19(26)24-16-8-10-21-11-14(16)12-6-7-15(23-18(12)24)13-5-4-9-22-17(13)25(27)28/h4-11H,1-3H3
InChIKeyCIBKZCAHUPFLTB-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate

tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (PubChem CID 153426204) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
PubChem CID153426204
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Nametert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate
SMILESCC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cccnc3[N+](=O)[O-])nc21
InChIInChI=1S/C20H17N5O4/c1-20(2,3)29-19(26)24-16-8-10-21-11-14(16)12-6-7-15(23-18(12)24)13-5-4-9-22-17(13)25(27)28/h4-11H,1-3H3
InChIKeyCIBKZCAHUPFLTB-UHFFFAOYSA-N
XLogP4.34
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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US10703755, Example 385
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The IUPAC name of tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate (CID 153426204) is tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate.
What is the SMILES notation for tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The canonical SMILES for tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is CC(C)(C)OC(=O)n1c2ccncc2c2ccc(-c3cccnc3[N+](=O)[O-])nc21.
What is the InChIKey of tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
The InChIKey is CIBKZCAHUPFLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-20(2,3)29-19(26)24-16-8-10-21-11-14(16)12-6-7-15(23-18(12)24)13-5-4-9-22-17(13)25(27)28/h4-11H,1-3H3.
What are the key properties of tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate?
tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate has a molecular weight of 391.39 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 11-(2-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate is sourced from PubChem (CID 153426204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).