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

C19H19Cl2N3O2 — CID 18651156

IUPAC6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride
SMILESCl.Nc1c(Cl)cc2c3c(cccc13)C(=O)N([C@H]1CN3CCC1CC3)C2=O
InChIInChI=1S/C19H18ClN3O2.ClH/c20-14-8-13-16-11(17(14)21)2-1-3-12(16)18(24)23(19(13)25)15-9-22-6-4-10(15)5-7-22;/h1-3,8,10,15H,4-7,9,21H2;1H/t15-;/m0./s1
InChIKeyCQDBSIOMQWXHIU-RSAXXLAASA-N
MW392.29 g/mol
LogP3.19
Rot. Bonds1

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

6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride (PubChem CID 18651156) has the molecular formula C19H19Cl2N3O2 and a molecular weight of 392.29 g/mol. Its IUPAC name is 6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride.

Molecular Properties

Compound Name6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride
PubChem CID18651156
Molecular FormulaC19H19Cl2N3O2
Molecular Weight392.29 g/mol
Exact Mass391.09
IUPAC Name6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride
SMILESCl.Nc1c(Cl)cc2c3c(cccc13)C(=O)N([C@H]1CN3CCC1CC3)C2=O
InChIInChI=1S/C19H18ClN3O2.ClH/c20-14-8-13-16-11(17(14)21)2-1-3-12(16)18(24)23(19(13)25)15-9-22-6-4-10(15)5-7-22;/h1-3,8,10,15H,4-7,9,21H2;1H/t15-;/m0./s1
InChIKeyCQDBSIOMQWXHIU-RSAXXLAASA-N
XLogP3.19
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.19
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 6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride?
The IUPAC name of 6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride (CID 18651156) is 6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride.
What is the SMILES notation for 6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride?
The canonical SMILES for 6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride is Cl.Nc1c(Cl)cc2c3c(cccc13)C(=O)N([C@H]1CN3CCC1CC3)C2=O.
What is the InChIKey of 6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride?
The InChIKey is CQDBSIOMQWXHIU-RSAXXLAASA-N. The full InChI is InChI=1S/C19H18ClN3O2.ClH/c20-14-8-13-16-11(17(14)21)2-1-3-12(16)18(24)23(19(13)25)15-9-22-6-4-10(15)5-7-22;/h1-3,8,10,15H,4-7,9,21H2;1H/t15-;/m0./s1.
What are the key properties of 6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride?
6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride has a molecular weight of 392.29 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-chlorobenzo[de]isoquinoline-1,3-dione;hydrochloride is sourced from PubChem (CID 18651156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).