(1R,2R,3R,6S,7S,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 10495538

IUPAC(1R,2R,3R,6S,7S,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
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]23CC[C@]12[C@H]1CC[C@@H]3N=[N+]1[O-]
InChIInChI=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
InChIKeyJWBQYXMVSXNENH-BZVNMALBSA-N
MW315.33 g/mol
LogP0.29
Rot. Bonds

About (1R,2R,3R,6S,7S,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

(1R,2R,3R,6S,7S,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 10495538) has the molecular formula C15H17N5O3 and a molecular weight of 315.33 g/mol. Its IUPAC name is (1R,2R,3R,6S,7S,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(1R,2R,3R,6S,7S,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 CID10495538
Molecular FormulaC15H17N5O3
Molecular Weight315.33 g/mol
Exact Mass315.13
IUPAC Name(1R,2R,3R,6S,7S,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
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]23CC[C@]12[C@H]1CC[C@@H]3N=[N+]1[O-]
InChIInChI=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
InChIKeyJWBQYXMVSXNENH-BZVNMALBSA-N
XLogP0.29
TPSA87.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,6S,7S,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 with MolForge

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Related Compounds

(1S,2S,3S,6R,7R,8R)-11-methyl-4,5,9,11,13-pentazahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione
CID 10566054
(1S,2R,7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione
CID 10754585
(7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione
CID 101019372
(7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,5-diene-10,12-dione
CID 101019373
(1S,6R,7R)-11-methyl-4,5,9,11,13-pentazahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione
CID 101019384
(1R,6S,7S)-11-methyl-4,5,9,11,13-pentazahexacyclo[6.5.2.22,7.23,6.02,7.09,13]nonadeca-4,14-diene-10,12-dione
CID 101019385
(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
(2S,3S,8R)-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 177511615

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,6S,7S,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 (1R,2R,3R,6S,7S,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 10495538) is (1R,2R,3R,6S,7S,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 (1R,2R,3R,6S,7S,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 (1R,2R,3R,6S,7S,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=C[C@H]2[C@]23CC[C@]12[C@H]1CC[C@@H]3N=[N+]1[O-].
What is the InChIKey of (1R,2R,3R,6S,7S,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-BZVNMALBSA-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 (1R,2R,3R,6S,7S,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?
(1R,2R,3R,6S,7S,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 (1R,2R,3R,6S,7S,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 10495538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).