tert-butyl 11-(6-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 139445459

IUPACtert-butyl 11-(6-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(-c3ccc([N+](=O)[O-])nc3)nc21
InChIInChI=1S/C20H17N5O4/c1-20(2,3)29-19(26)24-16-8-9-21-11-14(16)13-5-6-15(23-18(13)24)12-4-7-17(22-10-12)25(27)28/h4-11H,1-3H3
InChIKeyAUXTVRQTPZPMEH-UHFFFAOYSA-N
MW391.39 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl 11-(6-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-(6-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 139445459) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is tert-butyl 11-(6-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-(6-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 CID139445459
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Nametert-butyl 11-(6-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(-c3ccc([N+](=O)[O-])nc3)nc21
InChIInChI=1S/C20H17N5O4/c1-20(2,3)29-19(26)24-16-8-9-21-11-14(16)13-5-6-15(23-18(13)24)12-4-7-17(22-10-12)25(27)28/h4-11H,1-3H3
InChIKeyAUXTVRQTPZPMEH-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'}

Analyze tert-butyl 11-(6-nitro-3-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 11-(6-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-(6-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 139445459) is tert-butyl 11-(6-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-(6-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-(6-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(-c3ccc([N+](=O)[O-])nc3)nc21.
What is the InChIKey of tert-butyl 11-(6-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 AUXTVRQTPZPMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-20(2,3)29-19(26)24-16-8-9-21-11-14(16)13-5-6-15(23-18(13)24)12-4-7-17(22-10-12)25(27)28/h4-11H,1-3H3.
What are the key properties of tert-butyl 11-(6-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-(6-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-(6-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 139445459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).