2-[11-(3,6-dihydro-2H-pyran-4-yl)-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

C18H20N4O5 — CID 166784806

IUPAC2-[11-(3,6-dihydro-2H-pyran-4-yl)-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(C4=CCOCC4)nn3c2=O)C1=O
InChIInChI=1S/C18H20N4O5/c1-10(2)20-8-12-16(18(20)26)21(9-15(23)24)14-7-13(19-22(14)17(12)25)11-3-5-27-6-4-11/h3,7,10H,4-6,8-9H2,1-2H3,(H,23,24)
InChIKeyIRYPJSAGEHZKJD-UHFFFAOYSA-N
MW372.38 g/mol
LogP0.75
Rot. Bonds4

About 2-[11-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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 166784806) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[11-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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 CID166784806
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name2-[11-(3,6-dihydro-2H-pyran-4-yl)-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(C4=CCOCC4)nn3c2=O)C1=O
InChIInChI=1S/C18H20N4O5/c1-10(2)20-8-12-16(18(20)26)21(9-15(23)24)14-7-13(19-22(14)17(12)25)11-3-5-27-6-4-11/h3,7,10H,4-6,8-9H2,1-2H3,(H,23,24)
InChIKeyIRYPJSAGEHZKJD-UHFFFAOYSA-N
XLogP0.75
TPSA106.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[11-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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 166784806) is 2-[11-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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(C4=CCOCC4)nn3c2=O)C1=O.
What is the InChIKey of 2-[11-(3,6-dihydro-2H-pyran-4-yl)-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 IRYPJSAGEHZKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5/c1-10(2)20-8-12-16(18(20)26)21(9-15(23)24)14-7-13(19-22(14)17(12)25)11-3-5-27-6-4-11/h3,7,10H,4-6,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2-[11-(3,6-dihydro-2H-pyran-4-yl)-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-(3,6-dihydro-2H-pyran-4-yl)-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 372.38 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(3,6-dihydro-2H-pyran-4-yl)-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 166784806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).