2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione

C20H26N2O2 — CID 143726791

IUPAC2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione
SMILESCNC(C)CCCCCN1C(=O)C2=CC=CC3=CC=CC(C1=O)C32
InChIInChI=1S/C20H26N2O2/c1-14(21-2)8-4-3-5-13-22-19(23)16-11-6-9-15-10-7-12-17(18(15)16)20(22)24/h6-7,9-12,14,16,18,21H,3-5,8,13H2,1-2H3
InChIKeyOCIUHGXWCOHDGC-UHFFFAOYSA-N
MW326.44 g/mol
LogP2.75
Rot. Bonds7

About 2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione

2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione (PubChem CID 143726791) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione
PubChem CID143726791
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione
SMILESCNC(C)CCCCCN1C(=O)C2=CC=CC3=CC=CC(C1=O)C32
InChIInChI=1S/C20H26N2O2/c1-14(21-2)8-4-3-5-13-22-19(23)16-11-6-9-15-10-7-12-17(18(15)16)20(22)24/h6-7,9-12,14,16,18,21H,3-5,8,13H2,1-2H3
InChIKeyOCIUHGXWCOHDGC-UHFFFAOYSA-N
XLogP2.75
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
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-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione (CID 143726791) is 2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione is CNC(C)CCCCCN1C(=O)C2=CC=CC3=CC=CC(C1=O)C32.
What is the InChIKey of 2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is OCIUHGXWCOHDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-14(21-2)8-4-3-5-13-22-19(23)16-11-6-9-15-10-7-12-17(18(15)16)20(22)24/h6-7,9-12,14,16,18,21H,3-5,8,13H2,1-2H3.
What are the key properties of 2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione?
2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 326.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(methylamino)heptyl]-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 143726791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).