(2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione

C15H17N5O3 — CID 177385366

About (2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione

(2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione (PubChem CID 177385366) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione.

Molecular Properties

• Compound Name: (2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione
• PubChem CID: 177385366
• Molecular Formula: C15H17N5O3
• Molecular Weight: 315.33 g/mol
• Exact Mass: 315.13
• IUPAC Name: (2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione
• SMILES: Cn1c(=O)n2n(c1=O)[C@H]1C=CC2[C@@]23CCC12C1CC[C@H]3[N+]([O-])=N1
• InChI: InChI=1S/C15H17N5O3/c1-17-12(21)18-9-4-5-10(19(18)13(17)22)15-7-6-14(9,15)8-2-3-11(15)20(23)16-8/h4-5,8-11H,2-3,6-7H2,1H3/t8?,9-,10?,11+,14?,15+/m0/s1
• InChIKey: JWBQYXMVSXNENH-NQNXRPTESA-N
• XLogP: 0.29
• TPSA: 87.36 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	315.33
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione?

The IUPAC name of (2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione (CID 177385366) is (2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione.

What is the SMILES notation for (2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione?

The canonical SMILES for (2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione is Cn1c(=O)n2n(c1=O)[C@H]1C=CC2[C@@]23CCC12C1CC[C@H]3[N+]([O-])=N1.

What is the InChIKey of (2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione?

The InChIKey is JWBQYXMVSXNENH-NQNXRPTESA-N. The full InChI is InChI=1S/C15H17N5O3/c1-17-12(21)18-9-4-5-10(19(18)13(17)22)15-7-6-14(9,15)8-2-3-11(15)20(23)16-8/h4-5,8-11H,2-3,6-7H2,1H3/t8?,9-,10?,11+,14?,15+/m0/s1.

What are the key properties of (2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione?

(2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione has a molecular weight of 315.33 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,8S)-11-methyl-4-oxido-5,9,11,13-tetraza-4-azoniahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione is sourced from PubChem (CID 177385366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).