11-butyl-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

C21H25N5O2 — CID 56966152

IUPAC11-butyl-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
SMILESCCCCn1nnc2cc3c4c(cccc4c21)C(=O)N(CCCN(C)C)C3=O
InChIInChI=1S/C21H25N5O2/c1-4-5-12-26-19-14-8-6-9-15-18(14)16(13-17(19)22-23-26)21(28)25(20(15)27)11-7-10-24(2)3/h6,8-9,13H,4-5,7,10-12H2,1-3H3
InChIKeyCDIILIISLKWYOH-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.93
Rot. Bonds7

About 11-butyl-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-butyl-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 56966152) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 11-butyl-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 Name11-butyl-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 CID56966152
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name11-butyl-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
SMILESCCCCn1nnc2cc3c4c(cccc4c21)C(=O)N(CCCN(C)C)C3=O
InChIInChI=1S/C21H25N5O2/c1-4-5-12-26-19-14-8-6-9-15-18(14)16(13-17(19)22-23-26)21(28)25(20(15)27)11-7-10-24(2)3/h6,8-9,13H,4-5,7,10-12H2,1-3H3
InChIKeyCDIILIISLKWYOH-UHFFFAOYSA-N
XLogP2.93
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-butyl-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 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 11-butyl-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-butyl-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 56966152) is 11-butyl-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-butyl-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-butyl-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 CCCCn1nnc2cc3c4c(cccc4c21)C(=O)N(CCCN(C)C)C3=O.
What is the InChIKey of 11-butyl-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 CDIILIISLKWYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-4-5-12-26-19-14-8-6-9-15-18(14)16(13-17(19)22-23-26)21(28)25(20(15)27)11-7-10-24(2)3/h6,8-9,13H,4-5,7,10-12H2,1-3H3.
What are the key properties of 11-butyl-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-butyl-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 379.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-butyl-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 56966152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).