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

C24H21Cl2N5O4 — CID 3250482

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

6,7-dichloro-12,15,15-trimethyl-N'-(4-nitrobenzoyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide (PubChem CID 3250482) has the molecular formula C24H21Cl2N5O4 and a molecular weight of 514.37 g/mol. Its IUPAC name is 6,7-dichloro-12,15,15-trimethyl-N'-(4-nitrobenzoyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide.

Molecular Properties

• Compound Name: 6,7-dichloro-12,15,15-trimethyl-N'-(4-nitrobenzoyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
• PubChem CID: 3250482
• Molecular Formula: C24H21Cl2N5O4
• Molecular Weight: 514.37 g/mol
• Exact Mass: 513.10
• IUPAC Name: 6,7-dichloro-12,15,15-trimethyl-N'-(4-nitrobenzoyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide
• SMILES: CC12CCC(C(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
• InChI: InChI=1S/C24H21Cl2N5O4/c1-22(2)23(3)8-9-24(22,19-18(23)27-16-10-14(25)15(26)11-17(16)28-19)21(33)30-29-20(32)12-4-6-13(7-5-12)31(34)35/h4-7,10-11H,8-9H2,1-3H3,(H,29,32)(H,30,33)
• InChIKey: WCIUYZSYVPXUPC-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 127.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	4.64
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 6,7-dichloro-12,15,15-trimethyl-N'-(4-nitrobenzoyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide?

The IUPAC name of 6,7-dichloro-12,15,15-trimethyl-N'-(4-nitrobenzoyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide (CID 3250482) is 6,7-dichloro-12,15,15-trimethyl-N'-(4-nitrobenzoyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide.

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

The canonical SMILES for 6,7-dichloro-12,15,15-trimethyl-N'-(4-nitrobenzoyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide is CC12CCC(C(=O)NNC(=O)c3ccc([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-nitrobenzoyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide?

The InChIKey is WCIUYZSYVPXUPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O4/c1-22(2)23(3)8-9-24(22,19-18(23)27-16-10-14(25)15(26)11-17(16)28-19)21(33)30-29-20(32)12-4-6-13(7-5-12)31(34)35/h4-7,10-11H,8-9H2,1-3H3,(H,29,32)(H,30,33).

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

6,7-dichloro-12,15,15-trimethyl-N'-(4-nitrobenzoyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide has a molecular weight of 514.37 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dichloro-12,15,15-trimethyl-N'-(4-nitrobenzoyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carbohydrazide is sourced from PubChem (CID 3250482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).