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

C25H25N5O4 — CID 5184936

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

12,15,15-trimethyl-6-nitro-N'-(2-phenylacetyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide (PubChem CID 5184936) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 12,15,15-trimethyl-6-nitro-N'-(2-phenylacetyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide.

Molecular Properties

• Compound Name: 12,15,15-trimethyl-6-nitro-N'-(2-phenylacetyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide
• PubChem CID: 5184936
• Molecular Formula: C25H25N5O4
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.19
• IUPAC Name: 12,15,15-trimethyl-6-nitro-N'-(2-phenylacetyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide
• SMILES: CC12CCC(C(=O)NNC(=O)Cc3ccccc3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C
• InChI: InChI=1S/C25H25N5O4/c1-23(2)24(3)11-12-25(23,22(32)29-28-19(31)13-15-7-5-4-6-8-15)21-20(24)26-17-10-9-16(30(33)34)14-18(17)27-21/h4-10,14H,11-13H2,1-3H3,(H,28,31)(H,29,32)
• InChIKey: NEQGKVVXWRQLDP-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 12,15,15-trimethyl-6-nitro-N'-(2-phenylacetyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide (CID 5184936) is 12,15,15-trimethyl-6-nitro-N'-(2-phenylacetyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide.

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

The canonical SMILES for 12,15,15-trimethyl-6-nitro-N'-(2-phenylacetyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide is CC12CCC(C(=O)NNC(=O)Cc3ccccc3)(c3nc4cc([N+](=O)[O-])ccc4nc31)C2(C)C.

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

The InChIKey is NEQGKVVXWRQLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-23(2)24(3)11-12-25(23,22(32)29-28-19(31)13-15-7-5-4-6-8-15)21-20(24)26-17-10-9-16(30(33)34)14-18(17)27-21/h4-10,14H,11-13H2,1-3H3,(H,28,31)(H,29,32).

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

12,15,15-trimethyl-6-nitro-N'-(2-phenylacetyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide has a molecular weight of 459.51 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,15,15-trimethyl-6-nitro-N'-(2-phenylacetyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carbohydrazide is sourced from PubChem (CID 5184936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).