(1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione

C15H15N3O2 — CID 10683401

IUPAC(1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
SMILESCc1cccc2c1[C@H]1C=C[C@]2(C)n2c(=O)n(C)c(=O)n21
InChIInChI=1S/C15H15N3O2/c1-9-5-4-6-10-12(9)11-7-8-15(10,2)18-14(20)16(3)13(19)17(11)18/h4-8,11H,1-3H3/t11-,15+/m1/s1
InChIKeyBJHGSZREDMYWSK-ABAIWWIYSA-N
MW269.30 g/mol
LogP0.89
Rot. Bonds

About (1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione

(1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione (PubChem CID 10683401) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione.

Molecular Properties

Compound Name(1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
PubChem CID10683401
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name(1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione
SMILESCc1cccc2c1[C@H]1C=C[C@]2(C)n2c(=O)n(C)c(=O)n21
InChIInChI=1S/C15H15N3O2/c1-9-5-4-6-10-12(9)11-7-8-15(10,2)18-14(20)16(3)13(19)17(11)18/h4-8,11H,1-3H3/t11-,15+/m1/s1
InChIKeyBJHGSZREDMYWSK-ABAIWWIYSA-N
XLogP0.89
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 ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione?
The IUPAC name of (1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione (CID 10683401) is (1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione.
What is the SMILES notation for (1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione?
The canonical SMILES for (1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione is Cc1cccc2c1[C@H]1C=C[C@]2(C)n2c(=O)n(C)c(=O)n21.
What is the InChIKey of (1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione?
The InChIKey is BJHGSZREDMYWSK-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H15N3O2/c1-9-5-4-6-10-12(9)11-7-8-15(10,2)18-14(20)16(3)13(19)17(11)18/h4-8,11H,1-3H3/t11-,15+/m1/s1.
What are the key properties of (1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione?
(1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione has a molecular weight of 269.30 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-1,6,11-trimethyl-9,11,13-triazatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,14-tetraene-10,12-dione is sourced from PubChem (CID 10683401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).