6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C23H20Cl2N4O3 — CID 5198841

About 6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 5198841) has the molecular formula C23H20Cl2N4O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is 6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

• Compound Name: 6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
• PubChem CID: 5198841
• Molecular Formula: C23H20Cl2N4O3
• Molecular Weight: 471.34 g/mol
• Exact Mass: 470.09
• IUPAC Name: 6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
• SMILES: CC12CCC(C(=O)Nc3ccc([N+](=O)[O-])cc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
• InChI: InChI=1S/C23H20Cl2N4O3/c1-21(2)22(3)8-9-23(21,20(30)26-12-4-6-13(7-5-12)29(31)32)19-18(22)27-16-10-14(24)15(25)11-17(16)28-19/h4-7,10-11H,8-9H2,1-3H3,(H,26,30)
• InChIKey: MMLBJIZHTWYHSZ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 98.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.34
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The IUPAC name of 6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 5198841) is 6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

What is the SMILES notation for 6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The canonical SMILES for 6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC12CCC(C(=O)Nc3ccc([N+](=O)[O-])cc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C.

What is the InChIKey of 6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

The InChIKey is MMLBJIZHTWYHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3/c1-21(2)22(3)8-9-23(21,20(30)26-12-4-6-13(7-5-12)29(31)32)19-18(22)27-16-10-14(24)15(25)11-17(16)28-19/h4-7,10-11H,8-9H2,1-3H3,(H,26,30).

What are the key properties of 6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?

6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 471.34 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-12,15,15-trimethyl-N-(4-nitrophenyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 5198841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).