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

C15H18N4O4 — CID 142565131

IUPAC2-(11-ethyl-2,6-dioxo-5-propan-2-yl-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(C(C)C)C3=O
InChIInChI=1S/C15H18N4O4/c1-4-9-5-11-18(7-12(20)21)13-10(14(22)19(11)16-9)6-17(8(2)3)15(13)23/h5,8H,4,6-7H2,1-3H3,(H,20,21)
InChIKeyZDPHOKUSAULFRQ-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.51
Rot. Bonds4

About 2-(11-ethyl-2,6-dioxo-5-propan-2-yl-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-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid (PubChem CID 142565131) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-(11-ethyl-2,6-dioxo-5-propan-2-yl-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-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid
PubChem CID142565131
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name2-(11-ethyl-2,6-dioxo-5-propan-2-yl-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(C(C)C)C3=O
InChIInChI=1S/C15H18N4O4/c1-4-9-5-11-18(7-12(20)21)13-10(14(22)19(11)16-9)6-17(8(2)3)15(13)23/h5,8H,4,6-7H2,1-3H3,(H,20,21)
InChIKeyZDPHOKUSAULFRQ-UHFFFAOYSA-N
XLogP0.51
TPSA96.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(11-ethyl-2,6-dioxo-5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid (CID 142565131) is 2-(11-ethyl-2,6-dioxo-5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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(C(C)C)C3=O.
What is the InChIKey of 2-(11-ethyl-2,6-dioxo-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)acetic acid?
The InChIKey is ZDPHOKUSAULFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-4-9-5-11-18(7-12(20)21)13-10(14(22)19(11)16-9)6-17(8(2)3)15(13)23/h5,8H,4,6-7H2,1-3H3,(H,20,21).
What are the key properties of 2-(11-ethyl-2,6-dioxo-5-propan-2-yl-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-propan-2-yl-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 318.33 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-ethyl-2,6-dioxo-5-propan-2-yl-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 142565131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).