(1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione

C15H15N3O2 — CID 125034229

IUPAC(1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2[C@@H]2C3C=CC(C=C3)[C@@H]21
InChIInChI=1S/C15H15N3O2/c1-16-14(19)17-10-6-7-11(18(17)15(16)20)13-9-3-2-8(4-5-9)12(10)13/h2-13H,1H3/t8?,9?,10-,11-,12-,13+/m0/s1
InChIKeyHWOQDVZSTNSDCO-IDYQCZDNSA-N
MW269.30 g/mol
LogP0.62
Rot. Bonds

About (1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione

(1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione (PubChem CID 125034229) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione.

Molecular Properties

Compound Name(1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
PubChem CID125034229
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione
SMILESCn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2[C@@H]2C3C=CC(C=C3)[C@@H]21
InChIInChI=1S/C15H15N3O2/c1-16-14(19)17-10-6-7-11(18(17)15(16)20)13-9-3-2-8(4-5-9)12(10)13/h2-13H,1H3/t8?,9?,10-,11-,12-,13+/m0/s1
InChIKeyHWOQDVZSTNSDCO-IDYQCZDNSA-N
XLogP0.62
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione with MolForge

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Related Compounds

4-methyl-2,4,6-triazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 90482740
(5S,8R)-2,5,8-trimethyl-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazine-1,3-dione
CID 91753988
4-methyl-2,4,6-triazatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 14764684
(1R,7R,8R,12S)-8-cyclopropyl-4-methyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
CID 98164402
(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
4-methyl-10-(1,2,3-triphenylcycloprop-2-en-1-yl)-2,4,6-triazatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 90487274
(1R,7R,8R,12S)-4-methyl-8-propan-2-yl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
CID 124525426
15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione
CID 90482513
(1R,2R,7S,10R,11S,12R)-15-methyl-13,15,17-triazaheptacyclo[8.7.0.02,7.02,8.07,12.09,11.013,17]heptadec-4-ene-14,16-dione
CID 98556619
(1S,7R)-7-methoxy-4-methyl-2,4,6-triazatricyclo[6.5.0.02,6]trideca-8,10,12-triene-3,5-dione
CID 92529178
(1R,8S)-4,5,11,14,15-pentamethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2(7),3,5,14-tetraene-10,12-dione
CID 10803956
(1S,2S,3R,6R,7S,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 98557710

Frequently Asked Questions

What is the IUPAC name of (1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
The IUPAC name of (1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione (CID 125034229) is (1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione.
What is the SMILES notation for (1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
The canonical SMILES for (1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione is Cn1c(=O)n2n(c1=O)[C@H]1C=C[C@H]2[C@@H]2C3C=CC(C=C3)[C@@H]21.
What is the InChIKey of (1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
The InChIKey is HWOQDVZSTNSDCO-IDYQCZDNSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-16-14(19)17-10-6-7-11(18(17)15(16)20)13-9-3-2-8(4-5-9)12(10)13/h2-13H,1H3/t8?,9?,10-,11-,12-,13+/m0/s1.
What are the key properties of (1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione?
(1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione has a molecular weight of 269.30 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,8S)-11-methyl-9,11,13-triazapentacyclo[6.5.2.23,6.02,7.09,13]heptadeca-4,14,16-triene-10,12-dione is sourced from PubChem (CID 125034229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).