2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid

C17H20N4O5 — CID 142564812

IUPAC2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid
SMILESCCc1cc2n(CC(=O)O)c3c(c(=O)n2n1)CN(CC1CCCO1)C3=O
InChIInChI=1S/C17H20N4O5/c1-2-10-6-13-20(9-14(22)23)15-12(16(24)21(13)18-10)8-19(17(15)25)7-11-4-3-5-26-11/h6,11H,2-5,7-9H2,1H3,(H,22,23)
InChIKeyMTFOIPGDCFFGHW-UHFFFAOYSA-N
MW360.37 g/mol
LogP0.28
Rot. Bonds5

About 2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid

2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid (PubChem CID 142564812) has the molecular formula C17H20N4O5 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid.

Molecular Properties

Compound Name2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid
PubChem CID142564812
Molecular FormulaC17H20N4O5
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid
SMILESCCc1cc2n(CC(=O)O)c3c(c(=O)n2n1)CN(CC1CCCO1)C3=O
InChIInChI=1S/C17H20N4O5/c1-2-10-6-13-20(9-14(22)23)15-12(16(24)21(13)18-10)8-19(17(15)25)7-11-4-3-5-26-11/h6,11H,2-5,7-9H2,1H3,(H,22,23)
InChIKeyMTFOIPGDCFFGHW-UHFFFAOYSA-N
XLogP0.28
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid?
The IUPAC name of 2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid (CID 142564812) is 2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid.
What is the SMILES notation for 2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid?
The canonical SMILES for 2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid is CCc1cc2n(CC(=O)O)c3c(c(=O)n2n1)CN(CC1CCCO1)C3=O.
What is the InChIKey of 2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid?
The InChIKey is MTFOIPGDCFFGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O5/c1-2-10-6-13-20(9-14(22)23)15-12(16(24)21(13)18-10)8-19(17(15)25)7-11-4-3-5-26-11/h6,11H,2-5,7-9H2,1H3,(H,22,23).
What are the key properties of 2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid?
2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid has a molecular weight of 360.37 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-ethyl-2,6-dioxo-5-(oxolan-2-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid is sourced from PubChem (CID 142564812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).