ethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate

C18H23N3O3 — CID 59145881

IUPACethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate
SMILESCCOC(=O)c1c(C)nn2ccc3c(c12)C(CCNC(C)=O)CC3
InChIInChI=1S/C18H23N3O3/c1-4-24-18(23)15-11(2)20-21-10-8-14-6-5-13(16(14)17(15)21)7-9-19-12(3)22/h8,10,13H,4-7,9H2,1-3H3,(H,19,22)
InChIKeyUFITYVHMXGOHBK-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.38
Rot. Bonds5

About ethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate

ethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate (PubChem CID 59145881) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate.

Molecular Properties

Compound Nameethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate
PubChem CID59145881
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Nameethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate
SMILESCCOC(=O)c1c(C)nn2ccc3c(c12)C(CCNC(C)=O)CC3
InChIInChI=1S/C18H23N3O3/c1-4-24-18(23)15-11(2)20-21-10-8-14-6-5-13(16(14)17(15)21)7-9-19-12(3)22/h8,10,13H,4-7,9H2,1-3H3,(H,19,22)
InChIKeyUFITYVHMXGOHBK-UHFFFAOYSA-N
XLogP2.38
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
The IUPAC name of ethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate (CID 59145881) is ethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate.
What is the SMILES notation for ethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
The canonical SMILES for ethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate is CCOC(=O)c1c(C)nn2ccc3c(c12)C(CCNC(C)=O)CC3.
What is the InChIKey of ethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
The InChIKey is UFITYVHMXGOHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-24-18(23)15-11(2)20-21-10-8-14-6-5-13(16(14)17(15)21)7-9-19-12(3)22/h8,10,13H,4-7,9H2,1-3H3,(H,19,22).
What are the key properties of ethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate?
ethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 12-(2-acetamidoethyl)-4-methyl-5,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-3-carboxylate is sourced from PubChem (CID 59145881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).