3-[2-(dimethylamino)ethyl]-11-[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 56966227

IUPAC3-[2-(dimethylamino)ethyl]-11-[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)CCCn1nnc2cc3c4c(cccc4c21)C(=O)N(CCN(C)C)C3=O
InChIInChI=1S/C21H26N6O2/c1-24(2)9-6-10-27-19-14-7-5-8-15-18(14)16(13-17(19)22-23-27)21(29)26(20(15)28)12-11-25(3)4/h5,7-8,13H,6,9-12H2,1-4H3
InChIKeyWXUHPAUCHCAIPF-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.69
Rot. Bonds7

About 3-[2-(dimethylamino)ethyl]-11-[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-[2-(dimethylamino)ethyl]-11-[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 56966227) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-11-[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-[2-(dimethylamino)ethyl]-11-[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 CID56966227
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name3-[2-(dimethylamino)ethyl]-11-[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)CCCn1nnc2cc3c4c(cccc4c21)C(=O)N(CCN(C)C)C3=O
InChIInChI=1S/C21H26N6O2/c1-24(2)9-6-10-27-19-14-7-5-8-15-18(14)16(13-17(19)22-23-27)21(29)26(20(15)28)12-11-25(3)4/h5,7-8,13H,6,9-12H2,1-4H3
InChIKeyWXUHPAUCHCAIPF-UHFFFAOYSA-N
XLogP1.69
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(dimethylamino)ethyl]-11-[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-11-[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-[2-(dimethylamino)ethyl]-11-[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 56966227) is 3-[2-(dimethylamino)ethyl]-11-[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-[2-(dimethylamino)ethyl]-11-[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-[2-(dimethylamino)ethyl]-11-[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)CCCn1nnc2cc3c4c(cccc4c21)C(=O)N(CCN(C)C)C3=O.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-11-[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 WXUHPAUCHCAIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-24(2)9-6-10-27-19-14-7-5-8-15-18(14)16(13-17(19)22-23-27)21(29)26(20(15)28)12-11-25(3)4/h5,7-8,13H,6,9-12H2,1-4H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-11-[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-[2-(dimethylamino)ethyl]-11-[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 3-[2-(dimethylamino)ethyl]-11-[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 56966227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).