3,11-bis[2-(dimethylamino)ethyl]-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

C20H24N6O2 — CID 56966228

IUPAC3,11-bis[2-(dimethylamino)ethyl]-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
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2nnn(CCN(C)C)c23)C1=O
InChIInChI=1S/C20H24N6O2/c1-23(2)8-10-25-19(27)14-7-5-6-13-17(14)15(20(25)28)12-16-18(13)26(22-21-16)11-9-24(3)4/h5-7,12H,8-11H2,1-4H3
InChIKeyOXMVKWSROJASQD-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.30
Rot. Bonds6

About 3,11-bis[2-(dimethylamino)ethyl]-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

3,11-bis[2-(dimethylamino)ethyl]-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 56966228) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 3,11-bis[2-(dimethylamino)ethyl]-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 Name3,11-bis[2-(dimethylamino)ethyl]-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 CID56966228
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name3,11-bis[2-(dimethylamino)ethyl]-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
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2nnn(CCN(C)C)c23)C1=O
InChIInChI=1S/C20H24N6O2/c1-23(2)8-10-25-19(27)14-7-5-6-13-17(14)15(20(25)28)12-16-18(13)26(22-21-16)11-9-24(3)4/h5-7,12H,8-11H2,1-4H3
InChIKeyOXMVKWSROJASQD-UHFFFAOYSA-N
XLogP1.30
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,11-bis[2-(dimethylamino)ethyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,11-bis[2-(dimethylamino)ethyl]-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 3,11-bis[2-(dimethylamino)ethyl]-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 56966228) is 3,11-bis[2-(dimethylamino)ethyl]-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 3,11-bis[2-(dimethylamino)ethyl]-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 3,11-bis[2-(dimethylamino)ethyl]-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)CCN1C(=O)c2cccc3c2c(cc2nnn(CCN(C)C)c23)C1=O.
What is the InChIKey of 3,11-bis[2-(dimethylamino)ethyl]-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 OXMVKWSROJASQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-23(2)8-10-25-19(27)14-7-5-6-13-17(14)15(20(25)28)12-16-18(13)26(22-21-16)11-9-24(3)4/h5-7,12H,8-11H2,1-4H3.
What are the key properties of 3,11-bis[2-(dimethylamino)ethyl]-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?
3,11-bis[2-(dimethylamino)ethyl]-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 380.45 g/mol, XLogP of 1.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis[2-(dimethylamino)ethyl]-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 56966228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).