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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

C53H45ClN18O8 — CID 159962702

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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine

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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (PubChem CID 159962702) has the molecular formula C53H45ClN18O8 and a molecular weight of 1097.51 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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

Molecular Properties

• Compound Name: 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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
• PubChem CID: 159962702
• Molecular Formula: C53H45ClN18O8
• Molecular Weight: 1097.51 g/mol
• Exact Mass: 1096.34
• IUPAC Name: 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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
• SMILES: Cn1c2ccncc2c2ccc(N(C(=O)OC(C)(C)C)c3ccnc([N+](=O)[O-])c3)nc21.Cn1c2ccncc2c2ccc(N)nc21.Cn1c2ccncc2c2ccc(Nc3ccnc([N+](=O)[O-])c3)nc21.O=[N+]([O-])c1cc(Cl)ccn1
• InChI: InChI=1S/C21H20N6O4.C16H12N6O2.C11H10N4.C5H3ClN2O2/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;1-21-13-5-6-17-9-12(13)11-2-3-14(20-16(11)21)19-10-4-7-18-15(8-10)22(23)24;1-15-9-4-5-13-6-8(9)7-2-3-10(12)14-11(7)15;6-4-1-2-7-5(3-4)8(9)10/h5-12H,1-4H3;2-9H,1H3,(H,18,19,20);2-6H,1H3,(H2,12,14);1-3H
• InChIKey: ODNPOSCJLWQKCO-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 327.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.51
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?

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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine (CID 159962702) 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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine.

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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?

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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is Cn1c2ccncc2c2ccc(N(C(=O)OC(C)(C)C)c3ccnc([N+](=O)[O-])c3)nc21.Cn1c2ccncc2c2ccc(N)nc21.Cn1c2ccncc2c2ccc(Nc3ccnc([N+](=O)[O-])c3)nc21.O=[N+]([O-])c1cc(Cl)ccn1.

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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?

The InChIKey is ODNPOSCJLWQKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O4.C16H12N6O2.C11H10N4.C5H3ClN2O2/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;1-21-13-5-6-17-9-12(13)11-2-3-14(20-16(11)21)19-10-4-7-18-15(8-10)22(23)24;1-15-9-4-5-13-6-8(9)7-2-3-10(12)14-11(7)15;6-4-1-2-7-5(3-4)8(9)10/h5-12H,1-4H3;2-9H,1H3,(H,18,19,20);2-6H,1H3,(H2,12,14);1-3H.

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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine?

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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine has a molecular weight of 1097.51 g/mol, XLogP of 11.01, 7 rotatable bonds, 2 hydrogen bond donors, and 22 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;4-chloro-2-nitropyridine;8-methyl-N-(2-nitro-4-pyridinyl)-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine;8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine is sourced from PubChem (CID 159962702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).