N-(5-chloro-2-methylphenyl)-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

C24H23ClN4O3 — CID 5172183

About N-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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 5172183) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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: 5172183
• Molecular Formula: C24H23ClN4O3
• Molecular Weight: 450.93 g/mol
• Exact Mass: 450.15
• IUPAC Name: N-(5-chloro-2-methylphenyl)-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: Cc1ccc(Cl)cc1NC(=O)C12CCC(C)(c3nc4ccc([N+](=O)[O-])cc4nc31)C2(C)C
• InChI: InChI=1S/C24H23ClN4O3/c1-13-5-6-14(25)11-17(13)28-21(30)24-10-9-23(4,22(24,2)3)19-20(24)27-18-12-15(29(31)32)7-8-16(18)26-19/h5-8,11-12H,9-10H2,1-4H3,(H,28,30)
• InChIKey: DSCDYABCZHTQDJ-UHFFFAOYSA-N
• XLogP: 5.47
• 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	450.93
LogP ≤ 5	5.47
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 N-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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 5172183) is N-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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 Cc1ccc(Cl)cc1NC(=O)C12CCC(C)(c3nc4ccc([N+](=O)[O-])cc4nc31)C2(C)C.

What is the InChIKey of N-(5-chloro-2-methylphenyl)-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 DSCDYABCZHTQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c1-13-5-6-14(25)11-17(13)28-21(30)24-10-9-23(4,22(24,2)3)19-20(24)27-18-12-15(29(31)32)7-8-16(18)26-19/h5-8,11-12H,9-10H2,1-4H3,(H,28,30).

What are the key properties of N-(5-chloro-2-methylphenyl)-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-(5-chloro-2-methylphenyl)-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 450.93 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2-methylphenyl)-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 5172183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).