11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C13H11N5O3 — CID 59507209

IUPAC11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESO=C1CC[C@@H](CN2C(=O)c3cnc4[nH]ncc4c3C2=O)N1
InChIInChI=1S/C13H11N5O3/c19-9-2-1-6(16-9)5-18-12(20)8-3-14-11-7(4-15-17-11)10(8)13(18)21/h3-4,6H,1-2,5H2,(H,16,19)(H,14,15,17)/t6-/m0/s1
InChIKeyOMYKNCDLBOOXGB-LURJTMIESA-N
MW285.26 g/mol
LogP-0.17
Rot. Bonds2

About 11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 59507209) has the molecular formula C13H11N5O3 and a molecular weight of 285.26 g/mol. Its IUPAC name is 11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID59507209
Molecular FormulaC13H11N5O3
Molecular Weight285.26 g/mol
Exact Mass285.09
IUPAC Name11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESO=C1CC[C@@H](CN2C(=O)c3cnc4[nH]ncc4c3C2=O)N1
InChIInChI=1S/C13H11N5O3/c19-9-2-1-6(16-9)5-18-12(20)8-3-14-11-7(4-15-17-11)10(8)13(18)21/h3-4,6H,1-2,5H2,(H,16,19)(H,14,15,17)/t6-/m0/s1
InChIKeyOMYKNCDLBOOXGB-LURJTMIESA-N
XLogP-0.17
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 59507209) is 11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is O=C1CC[C@@H](CN2C(=O)c3cnc4[nH]ncc4c3C2=O)N1.
What is the InChIKey of 11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is OMYKNCDLBOOXGB-LURJTMIESA-N. The full InChI is InChI=1S/C13H11N5O3/c19-9-2-1-6(16-9)5-18-12(20)8-3-14-11-7(4-15-17-11)10(8)13(18)21/h3-4,6H,1-2,5H2,(H,16,19)(H,14,15,17)/t6-/m0/s1.
What are the key properties of 11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 285.26 g/mol, XLogP of -0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[(2S)-5-oxopyrrolidin-2-yl]methyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 59507209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).