4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

C17H16N2O2 — CID 3406079

IUPAC4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1cccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)n1
InChIInChI=1S/C17H16N2O2/c1-8-3-2-4-13(18-8)19-16(20)14-9-5-6-10(12-7-11(9)12)15(14)17(19)21/h2-6,9-12,14-15H,7H2,1H3
InChIKeyRSOCNUKPESVLTB-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.95
Rot. Bonds1

About 4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione

4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (PubChem CID 3406079) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.

Molecular Properties

Compound Name4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
PubChem CID3406079
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
SMILESCc1cccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)n1
InChIInChI=1S/C17H16N2O2/c1-8-3-2-4-13(18-8)19-16(20)14-9-5-6-10(12-7-11(9)12)15(14)17(19)21/h2-6,9-12,14-15H,7H2,1H3
InChIKeyRSOCNUKPESVLTB-UHFFFAOYSA-N
XLogP1.95
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The IUPAC name of 4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione (CID 3406079) is 4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione.
What is the SMILES notation for 4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The canonical SMILES for 4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is Cc1cccc(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)n1.
What is the InChIKey of 4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
The InChIKey is RSOCNUKPESVLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-8-3-2-4-13(18-8)19-16(20)14-9-5-6-10(12-7-11(9)12)15(14)17(19)21/h2-6,9-12,14-15H,7H2,1H3.
What are the key properties of 4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione?
4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione has a molecular weight of 280.33 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2-pyridinyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione is sourced from PubChem (CID 3406079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).