4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate

C17H21N4O2- — CID 18981941

IUPAC4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate
SMILESCCC1CN(c2nc3cccc4c3n2CCC4)CCN1C(=O)[O-]
InChIInChI=1S/C17H22N4O2/c1-2-13-11-19(9-10-20(13)17(22)23)16-18-14-7-3-5-12-6-4-8-21(16)15(12)14/h3,5,7,13H,2,4,6,8-11H2,1H3,(H,22,23)/p-1
InChIKeyRJLHYLWRMPFWTD-UHFFFAOYSA-M
MW313.38 g/mol
LogP1.23
Rot. Bonds2

About 4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate

4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate (PubChem CID 18981941) has the molecular formula C17H21N4O2- and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate
PubChem CID18981941
Molecular FormulaC17H21N4O2-
Molecular Weight313.38 g/mol
Exact Mass313.17
IUPAC Name4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate
SMILESCCC1CN(c2nc3cccc4c3n2CCC4)CCN1C(=O)[O-]
InChIInChI=1S/C17H22N4O2/c1-2-13-11-19(9-10-20(13)17(22)23)16-18-14-7-3-5-12-6-4-8-21(16)15(12)14/h3,5,7,13H,2,4,6,8-11H2,1H3,(H,22,23)/p-1
InChIKeyRJLHYLWRMPFWTD-UHFFFAOYSA-M
XLogP1.23
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate?
The IUPAC name of 4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate (CID 18981941) is 4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for 4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for 4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate is CCC1CN(c2nc3cccc4c3n2CCC4)CCN1C(=O)[O-].
What is the InChIKey of 4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate?
The InChIKey is RJLHYLWRMPFWTD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N4O2/c1-2-13-11-19(9-10-20(13)17(22)23)16-18-14-7-3-5-12-6-4-8-21(16)15(12)14/h3,5,7,13H,2,4,6,8-11H2,1H3,(H,22,23)/p-1.
What are the key properties of 4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate?
4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate has a molecular weight of 313.38 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl)-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 18981941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).