2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid

C14H15N3O4 — CID 53212558

IUPAC2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid
SMILESCCc1cc2c(cc3c(=O)n(C(C)C(=O)O)nc(C)n32)o1
InChIInChI=1S/C14H15N3O4/c1-4-9-5-10-12(21-9)6-11-13(18)17(7(2)14(19)20)15-8(3)16(10)11/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyKQSCXIPXZBVGKR-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.76
Rot. Bonds3

About 2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid

2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid (PubChem CID 53212558) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid
PubChem CID53212558
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid
SMILESCCc1cc2c(cc3c(=O)n(C(C)C(=O)O)nc(C)n32)o1
InChIInChI=1S/C14H15N3O4/c1-4-9-5-10-12(21-9)6-11-13(18)17(7(2)14(19)20)15-8(3)16(10)11/h5-7H,4H2,1-3H3,(H,19,20)
InChIKeyKQSCXIPXZBVGKR-UHFFFAOYSA-N
XLogP1.76
TPSA89.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid?
The IUPAC name of 2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid (CID 53212558) is 2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid.
What is the SMILES notation for 2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid?
The canonical SMILES for 2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid is CCc1cc2c(cc3c(=O)n(C(C)C(=O)O)nc(C)n32)o1.
What is the InChIKey of 2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid?
The InChIKey is KQSCXIPXZBVGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-4-9-5-10-12(21-9)6-11-13(18)17(7(2)14(19)20)15-8(3)16(10)11/h5-7H,4H2,1-3H3,(H,19,20).
What are the key properties of 2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid?
2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid has a molecular weight of 289.29 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)propanoic acid is sourced from PubChem (CID 53212558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).