ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

C17H21N3O4 — CID 135914633

IUPACethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(C(OCC)OCC)nc23)[nH]1
InChIInChI=1S/C17H21N3O4/c1-4-22-16(21)13-9-11-12(18-13)7-8-20-10-14(19-15(11)20)17(23-5-2)24-6-3/h7-10,17-18H,4-6H2,1-3H3
InChIKeyKAEQHTRQZFYOSX-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.06
Rot. Bonds7

About ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate

ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (PubChem CID 135914633) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.

Molecular Properties

Compound Nameethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
PubChem CID135914633
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Nameethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
SMILESCCOC(=O)c1cc2c(ccn3cc(C(OCC)OCC)nc23)[nH]1
InChIInChI=1S/C17H21N3O4/c1-4-22-16(21)13-9-11-12(18-13)7-8-20-10-14(19-15(11)20)17(23-5-2)24-6-3/h7-10,17-18H,4-6H2,1-3H3
InChIKeyKAEQHTRQZFYOSX-UHFFFAOYSA-N
XLogP3.06
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ageline B
CID 10325639
Ethyl 4-(3-methoxyphenyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135894286
Methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
CID 162658380
Ethyl 5-(1-Methyl-1h-Imidazol-5-Yl)-1h-Indole-2-Carboxylate
CID 56850408
2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl 1H-indole-2-carboxylate
CID 51076459
Ethyl 3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 11009736
Methyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 25025676
Ethyl 4,10-dimethyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 25025677
Ethyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135463439
Butyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914614
Methyl 4-methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 135914615
4-Methyl-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylic acid
CID 135914622

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The IUPAC name of ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate (CID 135914633) is ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate.
What is the SMILES notation for ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The canonical SMILES for ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is CCOC(=O)c1cc2c(ccn3cc(C(OCC)OCC)nc23)[nH]1.
What is the InChIKey of ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
The InChIKey is KAEQHTRQZFYOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-22-16(21)13-9-11-12(18-13)7-8-20-10-14(19-15(11)20)17(23-5-2)24-6-3/h7-10,17-18H,4-6H2,1-3H3.
What are the key properties of ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate?
ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(diethoxymethyl)-3,6,10-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate is sourced from PubChem (CID 135914633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).