2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione

C25H26N2O2 — CID 137492361

IUPAC2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCCC(CC)N1C(=O)c2cccc3c(-c4ccncc4)ccc(c23)C1=O
InChIInChI=1S/C25H26N2O2/c1-3-5-6-8-18(4-2)27-24(28)21-10-7-9-20-19(17-13-15-26-16-14-17)11-12-22(23(20)21)25(27)29/h7,9-16,18H,3-6,8H2,1-2H3
InChIKeyRXKDTNIBLDCOSH-UHFFFAOYSA-N
MW386.50 g/mol
LogP5.86
Rot. Bonds7

About 2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione

2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 137492361) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID137492361
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESCCCCCC(CC)N1C(=O)c2cccc3c(-c4ccncc4)ccc(c23)C1=O
InChIInChI=1S/C25H26N2O2/c1-3-5-6-8-18(4-2)27-24(28)21-10-7-9-20-19(17-13-15-26-16-14-17)11-12-22(23(20)21)25(27)29/h7,9-16,18H,3-6,8H2,1-2H3
InChIKeyRXKDTNIBLDCOSH-UHFFFAOYSA-N
XLogP5.86
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.50
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione (CID 137492361) is 2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione is CCCCCC(CC)N1C(=O)c2cccc3c(-c4ccncc4)ccc(c23)C1=O.
What is the InChIKey of 2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is RXKDTNIBLDCOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-3-5-6-8-18(4-2)27-24(28)21-10-7-9-20-19(17-13-15-26-16-14-17)11-12-22(23(20)21)25(27)29/h7,9-16,18H,3-6,8H2,1-2H3.
What are the key properties of 2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione?
2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 386.50 g/mol, XLogP of 5.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-3-yl-6-pyridin-4-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 137492361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).