N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide

C25H25N5O5 — CID 5186536

About N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide

N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide (PubChem CID 5186536) has the molecular formula C25H25N5O5 and a molecular weight of 475.51 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
• PubChem CID: 5186536
• Molecular Formula: C25H25N5O5
• Molecular Weight: 475.51 g/mol
• Exact Mass: 475.19
• IUPAC Name: N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
• SMILES: Cc1cc(NC(=O)C23CCC(C)(c4nc5ccc([N+](=O)[O-])cc5nc42)C3(C)C)c([N+](=O)[O-])cc1C
• InChI: InChI=1S/C25H25N5O5/c1-13-10-18(19(30(34)35)11-14(13)2)28-22(31)25-9-8-24(5,23(25,3)4)20-21(25)27-17-12-15(29(32)33)6-7-16(17)26-20/h6-7,10-12H,8-9H2,1-5H3,(H,28,31)
• InChIKey: NAJGYSRMSBWVRH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 141.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide?

The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide (CID 5186536) is N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide.

What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide?

The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide is Cc1cc(NC(=O)C23CCC(C)(c4nc5ccc([N+](=O)[O-])cc5nc42)C3(C)C)c([N+](=O)[O-])cc1C.

What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide?

The InChIKey is NAJGYSRMSBWVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5/c1-13-10-18(19(30(34)35)11-14(13)2)28-22(31)25-9-8-24(5,23(25,3)4)20-21(25)27-17-12-15(29(32)33)6-7-16(17)26-20/h6-7,10-12H,8-9H2,1-5H3,(H,28,31).

What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide?

N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide has a molecular weight of 475.51 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-2-nitrophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide is sourced from PubChem (CID 5186536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).