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

C17H22N4O5 — CID 142565244

IUPAC2-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-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)c1cc2n(CC(=O)O)c3c(c(=O)n2n1)CN(CC(C)(C)O)C3=O
InChIInChI=1S/C17H22N4O5/c1-9(2)11-5-12-20(7-13(22)23)14-10(15(24)21(12)18-11)6-19(16(14)25)8-17(3,4)26/h5,9,26H,6-8H2,1-4H3,(H,22,23)
InChIKeyKPWRELYYSPKTCO-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.43
Rot. Bonds5

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

2-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-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 142565244) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-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-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid
PubChem CID142565244
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name2-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-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)c1cc2n(CC(=O)O)c3c(c(=O)n2n1)CN(CC(C)(C)O)C3=O
InChIInChI=1S/C17H22N4O5/c1-9(2)11-5-12-20(7-13(22)23)14-10(15(24)21(12)18-11)6-19(16(14)25)8-17(3,4)26/h5,9,26H,6-8H2,1-4H3,(H,22,23)
InChIKeyKPWRELYYSPKTCO-UHFFFAOYSA-N
XLogP0.43
TPSA117.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-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-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-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-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid (CID 142565244) is 2-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-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-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-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-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-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)c1cc2n(CC(=O)O)c3c(c(=O)n2n1)CN(CC(C)(C)O)C3=O.
What is the InChIKey of 2-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-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 KPWRELYYSPKTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-9(2)11-5-12-20(7-13(22)23)14-10(15(24)21(12)18-11)6-19(16(14)25)8-17(3,4)26/h5,9,26H,6-8H2,1-4H3,(H,22,23).
What are the key properties of 2-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl]acetic acid?
2-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-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 362.39 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-hydroxy-2-methylpropyl)-2,6-dioxo-11-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 142565244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).