2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid

C12H15N3O3 — CID 129370359

IUPAC2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid
SMILESCN1[C@H]2CC[C@@H]1c1cc(=O)n(CC(=O)O)nc1C2
InChIInChI=1S/C12H15N3O3/c1-14-7-2-3-10(14)8-5-11(16)15(6-12(17)18)13-9(8)4-7/h5,7,10H,2-4,6H2,1H3,(H,17,18)/t7-,10+/m0/s1
InChIKeyTZOLSQYFSODSCW-OIBJUYFYSA-N
MW249.27 g/mol
LogP0.02
Rot. Bonds2

About 2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid

2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid (PubChem CID 129370359) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid
PubChem CID129370359
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid
SMILESCN1[C@H]2CC[C@@H]1c1cc(=O)n(CC(=O)O)nc1C2
InChIInChI=1S/C12H15N3O3/c1-14-7-2-3-10(14)8-5-11(16)15(6-12(17)18)13-9(8)4-7/h5,7,10H,2-4,6H2,1H3,(H,17,18)/t7-,10+/m0/s1
InChIKeyTZOLSQYFSODSCW-OIBJUYFYSA-N
XLogP0.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid?
The IUPAC name of 2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid (CID 129370359) is 2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid.
What is the SMILES notation for 2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid?
The canonical SMILES for 2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid is CN1[C@H]2CC[C@@H]1c1cc(=O)n(CC(=O)O)nc1C2.
What is the InChIKey of 2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid?
The InChIKey is TZOLSQYFSODSCW-OIBJUYFYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-14-7-2-3-10(14)8-5-11(16)15(6-12(17)18)13-9(8)4-7/h5,7,10H,2-4,6H2,1H3,(H,17,18)/t7-,10+/m0/s1.
What are the key properties of 2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid?
2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid has a molecular weight of 249.27 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,9S)-12-methyl-4-oxo-5,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,6-dien-5-yl]acetic acid is sourced from PubChem (CID 129370359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).