(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

C15H17N5O2 — CID 10566054

IUPAC(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
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]23CC[C@]12[C@H]1CC[C@@H]3N=N1
InChIInChI=1S/C15H17N5O2/c1-18-12(21)19-10-4-5-11(20(19)13(18)22)15-7-6-14(10,15)8-2-3-9(15)17-16-8/h4-5,8-11H,2-3,6-7H2,1H3/t8-,9+,10-,11+,14+,15-
InChIKeyZRUWXPLQQSHCTB-YGFAVRFSSA-N
MW299.33 g/mol
LogP0.78
Rot. Bonds

About (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

(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 (PubChem CID 10566054) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10566054
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name(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
SMILESCn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]23CC[C@]12[C@H]1CC[C@@H]3N=N1
InChIInChI=1S/C15H17N5O2/c1-18-12(21)19-10-4-5-11(20(19)13(18)22)15-7-6-14(10,15)8-2-3-9(15)17-16-8/h4-5,8-11H,2-3,6-7H2,1H3/t8-,9+,10-,11+,14+,15-
InChIKeyZRUWXPLQQSHCTB-YGFAVRFSSA-N
XLogP0.78
TPSA73.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(1S,7R,8R,11S)-8,11-bis(ethenyl)-4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 10659723
(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
(1R,2S,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,14-diene-10,12-dione
CID 23238488
(1R,2R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadec-14-ene-10,12-dione
CID 23238489
(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
(7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,14-diene-10,12-dione
CID 101019376
(7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadeca-3,14-diene-10,12-dione
CID 101019377
(7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadec-14-ene-10,12-dione
CID 101019380
(7S,8R)-11-methyl-9,11,13-triazapentacyclo[6.5.2.22,7.02,7.09,13]heptadec-14-ene-10,12-dione
CID 101019381
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cn1c(=O)n2n(c1=O)[C@@H]1C=C[C@H]2[C@]23CC[C@]12[C@H]1CC[C@@H]3N=N1.
What is the InChIKey of (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?
The InChIKey is ZRUWXPLQQSHCTB-YGFAVRFSSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-18-12(21)19-10-4-5-11(20(19)13(18)22)15-7-6-14(10,15)8-2-3-9(15)17-16-8/h4-5,8-11H,2-3,6-7H2,1H3/t8-,9+,10-,11+,14+,15-.
What are the key properties of (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?
(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 has a molecular weight of 299.33 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10566054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).