11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione

C21H26N6O2 — CID 56966156

About 11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione

11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione (PubChem CID 56966156) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione.

Molecular Properties

• Compound Name: 11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
• PubChem CID: 56966156
• Molecular Formula: C21H26N6O2
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.21
• IUPAC Name: 11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione
• SMILES: CN(C)CCCN1C(=O)c2cccc3c2c(cc2nnn(CCN(C)C)c23)C1=O
• InChI: InChI=1S/C21H26N6O2/c1-24(2)9-6-10-26-20(28)15-8-5-7-14-18(15)16(21(26)29)13-17-19(14)27(23-22-17)12-11-25(3)4/h5,7-8,13H,6,9-12H2,1-4H3
• InChIKey: NLQVIEPODYFPBE-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 74.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?

The IUPAC name of 11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione (CID 56966156) is 11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione.

What is the SMILES notation for 11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?

The canonical SMILES for 11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione is CN(C)CCCN1C(=O)c2cccc3c2c(cc2nnn(CCN(C)C)c23)C1=O.

What is the InChIKey of 11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?

The InChIKey is NLQVIEPODYFPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-24(2)9-6-10-26-20(28)15-8-5-7-14-18(15)16(21(26)29)13-17-19(14)27(23-22-17)12-11-25(3)4/h5,7-8,13H,6,9-12H2,1-4H3.

What are the key properties of 11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione?

11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione has a molecular weight of 394.48 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-3,11,12,13-tetrazatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),5,7,9(16),10(14),12-hexaene-2,4-dione is sourced from PubChem (CID 56966156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).