2-(11-tert-butyl-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

C17H22N4O4 — CID 42798808

IUPAC2-(11-tert-butyl-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
SMILESCC(C)N1Cc2c(n(CC(=O)O)c3cc(C(C)(C)C)nn3c2=O)C1=O
InChIInChI=1S/C17H22N4O4/c1-9(2)19-7-10-14(16(19)25)20(8-13(22)23)12-6-11(17(3,4)5)18-21(12)15(10)24/h6,9H,7-8H2,1-5H3,(H,22,23)
InChIKeyMWPRSEPVWGCCFJ-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.24
Rot. Bonds3

About 2-(11-tert-butyl-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-tert-butyl-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 42798808) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-(11-tert-butyl-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-tert-butyl-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 CID42798808
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name2-(11-tert-butyl-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
SMILESCC(C)N1Cc2c(n(CC(=O)O)c3cc(C(C)(C)C)nn3c2=O)C1=O
InChIInChI=1S/C17H22N4O4/c1-9(2)19-7-10-14(16(19)25)20(8-13(22)23)12-6-11(17(3,4)5)18-21(12)15(10)24/h6,9H,7-8H2,1-5H3,(H,22,23)
InChIKeyMWPRSEPVWGCCFJ-UHFFFAOYSA-N
XLogP1.24
TPSA96.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(11-tert-butyl-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-tert-butyl-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-tert-butyl-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 42798808) is 2-(11-tert-butyl-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-tert-butyl-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-tert-butyl-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 CC(C)N1Cc2c(n(CC(=O)O)c3cc(C(C)(C)C)nn3c2=O)C1=O.
What is the InChIKey of 2-(11-tert-butyl-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 MWPRSEPVWGCCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-9(2)19-7-10-14(16(19)25)20(8-13(22)23)12-6-11(17(3,4)5)18-21(12)15(10)24/h6,9H,7-8H2,1-5H3,(H,22,23).
What are the key properties of 2-(11-tert-butyl-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-tert-butyl-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 346.39 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-tert-butyl-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 42798808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).