3,11-bis[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

C22H28N6O2 — CID 56966155

IUPAC3,11-bis[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
SMILESCN(C)CCCN1C(=O)c2cccc3c2c(cc2nnn(CCCN(C)C)c23)C1=O
InChIInChI=1S/C22H28N6O2/c1-25(2)10-6-12-27-21(29)16-9-5-8-15-19(16)17(22(27)30)14-18-20(15)28(24-23-18)13-7-11-26(3)4/h5,8-9,14H,6-7,10-13H2,1-4H3
InChIKeyCDJIQIYMQMJOIQ-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.08
Rot. Bonds8

About 3,11-bis[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

3,11-bis[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 56966155) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 3,11-bis[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 Name3,11-bis[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 CID56966155
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name3,11-bis[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
SMILESCN(C)CCCN1C(=O)c2cccc3c2c(cc2nnn(CCCN(C)C)c23)C1=O
InChIInChI=1S/C22H28N6O2/c1-25(2)10-6-12-27-21(29)16-9-5-8-15-19(16)17(22(27)30)14-18-20(15)28(24-23-18)13-7-11-26(3)4/h5,8-9,14H,6-7,10-13H2,1-4H3
InChIKeyCDJIQIYMQMJOIQ-UHFFFAOYSA-N
XLogP2.08
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,11-bis[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,11-bis[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 3,11-bis[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 56966155) is 3,11-bis[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 3,11-bis[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 3,11-bis[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(CCCN(C)C)c23)C1=O.
What is the InChIKey of 3,11-bis[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 CDJIQIYMQMJOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-25(2)10-6-12-27-21(29)16-9-5-8-15-19(16)17(22(27)30)14-18-20(15)28(24-23-18)13-7-11-26(3)4/h5,8-9,14H,6-7,10-13H2,1-4H3.
What are the key properties of 3,11-bis[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?
3,11-bis[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 408.51 g/mol, XLogP of 2.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-bis[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 56966155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).