[1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate

C17H20N8O4 — CID 142769663

IUPAC[1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OC1CN(c2nc3ncc([N+](=O)[O-])cc3n3cnnc23)C1)C(C)(C)C
InChIInChI=1S/C17H20N8O4/c1-17(2,3)22(4)16(26)29-11-7-23(8-11)14-15-21-19-9-24(15)12-5-10(25(27)28)6-18-13(12)20-14/h5-6,9,11H,7-8H2,1-4H3
InChIKeyQUZVEUCAKOQJEM-UHFFFAOYSA-N
MW400.40 g/mol
LogP1.64
Rot. Bonds3

About [1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate

[1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate (PubChem CID 142769663) has the molecular formula C17H20N8O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is [1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
PubChem CID142769663
Molecular FormulaC17H20N8O4
Molecular Weight400.40 g/mol
Exact Mass400.16
IUPAC Name[1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OC1CN(c2nc3ncc([N+](=O)[O-])cc3n3cnnc23)C1)C(C)(C)C
InChIInChI=1S/C17H20N8O4/c1-17(2,3)22(4)16(26)29-11-7-23(8-11)14-15-21-19-9-24(15)12-5-10(25(27)28)6-18-13(12)20-14/h5-6,9,11H,7-8H2,1-4H3
InChIKeyQUZVEUCAKOQJEM-UHFFFAOYSA-N
XLogP1.64
TPSA131.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of [1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate?
The IUPAC name of [1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate (CID 142769663) is [1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate is CN(C(=O)OC1CN(c2nc3ncc([N+](=O)[O-])cc3n3cnnc23)C1)C(C)(C)C.
What is the InChIKey of [1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate?
The InChIKey is QUZVEUCAKOQJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O4/c1-17(2,3)22(4)16(26)29-11-7-23(8-11)14-15-21-19-9-24(15)12-5-10(25(27)28)6-18-13(12)20-14/h5-6,9,11H,7-8H2,1-4H3.
What are the key properties of [1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate?
[1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate has a molecular weight of 400.40 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(12-nitro-2,4,5,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-yl)azetidin-3-yl] N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 142769663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).