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

C17H17N5O2 — CID 56966306

IUPAC3-[2-(dimethylamino)ethyl]-11-methyl-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(C)c23)C1=O
InChIInChI=1S/C17H17N5O2/c1-20(2)7-8-22-16(23)11-6-4-5-10-14(11)12(17(22)24)9-13-15(10)21(3)19-18-13/h4-6,9H,7-8H2,1-3H3
InChIKeyAEOMJRRZAWZFQF-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.28
Rot. Bonds3

About 3-[2-(dimethylamino)ethyl]-11-methyl-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-methyl-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 56966306) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-11-methyl-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-methyl-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 CID56966306
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name3-[2-(dimethylamino)ethyl]-11-methyl-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(C)c23)C1=O
InChIInChI=1S/C17H17N5O2/c1-20(2)7-8-22-16(23)11-6-4-5-10-14(11)12(17(22)24)9-13-15(10)21(3)19-18-13/h4-6,9H,7-8H2,1-3H3
InChIKeyAEOMJRRZAWZFQF-UHFFFAOYSA-N
XLogP1.28
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(dimethylamino)ethyl]-11-methyl-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-[2-(dimethylamino)ethyl]-11-methyl-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-methyl-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 56966306) is 3-[2-(dimethylamino)ethyl]-11-methyl-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-methyl-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-methyl-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(C)c23)C1=O.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-11-methyl-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 AEOMJRRZAWZFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-20(2)7-8-22-16(23)11-6-4-5-10-14(11)12(17(22)24)9-13-15(10)21(3)19-18-13/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 3-[2-(dimethylamino)ethyl]-11-methyl-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-methyl-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 323.36 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-11-methyl-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 56966306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).