6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione

C32H32N2O3 — CID 137492242

IUPAC6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCCC(CC)N1C(=O)c2ccc(OC)c3c(-c4ccc(-c5ccncc5)cc4)ccc(c23)C1=O
InChIInChI=1S/C32H32N2O3/c1-4-6-7-8-24(5-2)34-31(35)26-14-13-25(30-28(37-3)16-15-27(29(26)30)32(34)36)23-11-9-21(10-12-23)22-17-19-33-20-18-22/h9-20,24H,4-8H2,1-3H3
InChIKeyJNKDVWSJQQSNAR-UHFFFAOYSA-N
MW492.62 g/mol
LogP7.53
Rot. Bonds9

About 6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione

6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 137492242) has the molecular formula C32H32N2O3 and a molecular weight of 492.62 g/mol. Its IUPAC name is 6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione
PubChem CID137492242
Molecular FormulaC32H32N2O3
Molecular Weight492.62 g/mol
Exact Mass492.24
IUPAC Name6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCCC(CC)N1C(=O)c2ccc(OC)c3c(-c4ccc(-c5ccncc5)cc4)ccc(c23)C1=O
InChIInChI=1S/C32H32N2O3/c1-4-6-7-8-24(5-2)34-31(35)26-14-13-25(30-28(37-3)16-15-27(29(26)30)32(34)36)23-11-9-21(10-12-23)22-17-19-33-20-18-22/h9-20,24H,4-8H2,1-3H3
InChIKeyJNKDVWSJQQSNAR-UHFFFAOYSA-N
XLogP7.53
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione (CID 137492242) is 6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione is CCCCCC(CC)N1C(=O)c2ccc(OC)c3c(-c4ccc(-c5ccncc5)cc4)ccc(c23)C1=O.
What is the InChIKey of 6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is JNKDVWSJQQSNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O3/c1-4-6-7-8-24(5-2)34-31(35)26-14-13-25(30-28(37-3)16-15-27(29(26)30)32(34)36)23-11-9-21(10-12-23)22-17-19-33-20-18-22/h9-20,24H,4-8H2,1-3H3.
What are the key properties of 6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione?
6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 492.62 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-octan-3-yl-7-(4-pyridin-4-ylphenyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 137492242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).