5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione

C19H18ClN3O2 — CID 70042325

IUPAC5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione
SMILESNc1cc2c3c(cccc3c1Cl)C(=O)N(C1CN3CCC1CC3)C2=O
InChIInChI=1S/C19H18ClN3O2/c20-17-11-2-1-3-12-16(11)13(8-14(17)21)19(25)23(18(12)24)15-9-22-6-4-10(15)5-7-22/h1-3,8,10,15H,4-7,9,21H2
InChIKeyLRRYTSUFBNITQG-UHFFFAOYSA-N
MW355.83 g/mol
LogP2.77
Rot. Bonds1

About 5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione

5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione (PubChem CID 70042325) has the molecular formula C19H18ClN3O2 and a molecular weight of 355.83 g/mol. Its IUPAC name is 5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione
PubChem CID70042325
Molecular FormulaC19H18ClN3O2
Molecular Weight355.83 g/mol
Exact Mass355.11
IUPAC Name5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione
SMILESNc1cc2c3c(cccc3c1Cl)C(=O)N(C1CN3CCC1CC3)C2=O
InChIInChI=1S/C19H18ClN3O2/c20-17-11-2-1-3-12-16(11)13(8-14(17)21)19(25)23(18(12)24)15-9-22-6-4-10(15)5-7-22/h1-3,8,10,15H,4-7,9,21H2
InChIKeyLRRYTSUFBNITQG-UHFFFAOYSA-N
XLogP2.77
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione (CID 70042325) is 5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione is Nc1cc2c3c(cccc3c1Cl)C(=O)N(C1CN3CCC1CC3)C2=O.
What is the InChIKey of 5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione?
The InChIKey is LRRYTSUFBNITQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2/c20-17-11-2-1-3-12-16(11)13(8-14(17)21)19(25)23(18(12)24)15-9-22-6-4-10(15)5-7-22/h1-3,8,10,15H,4-7,9,21H2.
What are the key properties of 5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione?
5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione has a molecular weight of 355.83 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(1-azabicyclo[2.2.2]octan-3-yl)-6-chlorobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 70042325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).