tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate

C21H20N6O4 — CID 118262250

IUPACtert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate
SMILESCn1c2ccncc2c2ccc(N(C(=O)OC(C)(C)C)c3ccnc([N+](=O)[O-])c3)nc21
InChIInChI=1S/C21H20N6O4/c1-21(2,3)31-20(28)26(13-7-10-23-18(11-13)27(29)30)17-6-5-14-15-12-22-9-8-16(15)25(4)19(14)24-17/h5-12H,1-4H3
InChIKeyPLOHQYZVQQEHGH-UHFFFAOYSA-N
MW420.43 g/mol
LogP4.50
Rot. Bonds3

About tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate

tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate (PubChem CID 118262250) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate
PubChem CID118262250
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Nametert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate
SMILESCn1c2ccncc2c2ccc(N(C(=O)OC(C)(C)C)c3ccnc([N+](=O)[O-])c3)nc21
InChIInChI=1S/C21H20N6O4/c1-21(2,3)31-20(28)26(13-7-10-23-18(11-13)27(29)30)17-6-5-14-15-12-22-9-8-16(15)25(4)19(14)24-17/h5-12H,1-4H3
InChIKeyPLOHQYZVQQEHGH-UHFFFAOYSA-N
XLogP4.50
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate?
The IUPAC name of tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate (CID 118262250) is tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate.
What is the SMILES notation for tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate?
The canonical SMILES for tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate is Cn1c2ccncc2c2ccc(N(C(=O)OC(C)(C)C)c3ccnc([N+](=O)[O-])c3)nc21.
What is the InChIKey of tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate?
The InChIKey is PLOHQYZVQQEHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-21(2,3)31-20(28)26(13-7-10-23-18(11-13)27(29)30)17-6-5-14-15-12-22-9-8-16(15)25(4)19(14)24-17/h5-12H,1-4H3.
What are the key properties of tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate?
tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate has a molecular weight of 420.43 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)-N-(2-nitro-4-pyridinyl)carbamate is sourced from PubChem (CID 118262250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).