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

C20H18N6O4 — CID 118262304

IUPACtert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1cc([N+](=O)[O-])ccn1)c1ccc2c(n1)[nH]c1ccncc12
InChIInChI=1S/C20H18N6O4/c1-20(2,3)30-19(27)25(17-10-12(26(28)29)6-9-22-17)16-5-4-13-14-11-21-8-7-15(14)23-18(13)24-16/h4-11H,1-3H3,(H,23,24)
InChIKeyVEZOYXGJEFOMGG-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.49
Rot. Bonds3

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

tert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate (PubChem CID 118262304) has the molecular formula C20H18N6O4 and a molecular weight of 406.40 g/mol. Its IUPAC name is tert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate
PubChem CID118262304
Molecular FormulaC20H18N6O4
Molecular Weight406.40 g/mol
Exact Mass406.14
IUPAC Nametert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate
SMILESCC(C)(C)OC(=O)N(c1cc([N+](=O)[O-])ccn1)c1ccc2c(n1)[nH]c1ccncc12
InChIInChI=1S/C20H18N6O4/c1-20(2,3)30-19(27)25(17-10-12(26(28)29)6-9-22-17)16-5-4-13-14-11-21-8-7-15(14)23-18(13)24-16/h4-11H,1-3H3,(H,23,24)
InChIKeyVEZOYXGJEFOMGG-UHFFFAOYSA-N
XLogP4.49
TPSA127.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate?
The IUPAC name of tert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate (CID 118262304) is tert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate.
What is the SMILES notation for tert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate?
The canonical SMILES for tert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate is CC(C)(C)OC(=O)N(c1cc([N+](=O)[O-])ccn1)c1ccc2c(n1)[nH]c1ccncc12.
What is the InChIKey of tert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate?
The InChIKey is VEZOYXGJEFOMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O4/c1-20(2,3)30-19(27)25(17-10-12(26(28)29)6-9-22-17)16-5-4-13-14-11-21-8-7-15(14)23-18(13)24-16/h4-11H,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate?
tert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate has a molecular weight of 406.40 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-nitro-2-pyridinyl)-N-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl)carbamate is sourced from PubChem (CID 118262304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).