7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

C24H18Cl2N6O4 — CID 155633789

About 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine

7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (PubChem CID 155633789) has the molecular formula C24H18Cl2N6O4 and a molecular weight of 525.35 g/mol. Its IUPAC name is 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

Molecular Properties

• Compound Name: 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
• PubChem CID: 155633789
• Molecular Formula: C24H18Cl2N6O4
• Molecular Weight: 525.35 g/mol
• Exact Mass: 524.08
• IUPAC Name: 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine
• SMILES: CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nc(-c4ccc([N+](=O)[O-])cc4)cn3c2n1
• InChI: InChI=1S/C24H18Cl2N6O4/c1-27-24-28-10-13-8-15(19-20(25)17(35-2)9-18(36-3)21(19)26)23-29-16(11-31(23)22(13)30-24)12-4-6-14(7-5-12)32(33)34/h4-11H,1-3H3,(H,27,28,30)
• InChIKey: BVUYHENQINXKSM-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 116.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.35
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?

The IUPAC name of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine (CID 155633789) is 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine.

What is the SMILES notation for 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?

The canonical SMILES for 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is CNc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)c3nc(-c4ccc([N+](=O)[O-])cc4)cn3c2n1.

What is the InChIKey of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?

The InChIKey is BVUYHENQINXKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N6O4/c1-27-24-28-10-13-8-15(19-20(25)17(35-2)9-18(36-3)21(19)26)23-29-16(11-31(23)22(13)30-24)12-4-6-14(7-5-12)32(33)34/h4-11H,1-3H3,(H,27,28,30).

What are the key properties of 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine?

7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine has a molecular weight of 525.35 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,6-dichloro-3,5-dimethoxyphenyl)-N-methyl-4-(4-nitrophenyl)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-amine is sourced from PubChem (CID 155633789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).