6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione

C20H20ClN3O2 — CID 19769333

IUPAC6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione
SMILESNc1c(Cl)cc2c3c(cccc13)C(=O)N(C1CCN3CCCC1C3)C2=O
InChIInChI=1S/C20H20ClN3O2/c21-15-9-14-17-12(18(15)22)4-1-5-13(17)19(25)24(20(14)26)16-6-8-23-7-2-3-11(16)10-23/h1,4-5,9,11,16H,2-3,6-8,10,22H2
InChIKeyBAUFKHGNOOXNSM-UHFFFAOYSA-N
MW369.85 g/mol
LogP3.16
Rot. Bonds1

About 6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione

6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione (PubChem CID 19769333) has the molecular formula C20H20ClN3O2 and a molecular weight of 369.85 g/mol. Its IUPAC name is 6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione
PubChem CID19769333
Molecular FormulaC20H20ClN3O2
Molecular Weight369.85 g/mol
Exact Mass369.12
IUPAC Name6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione
SMILESNc1c(Cl)cc2c3c(cccc13)C(=O)N(C1CCN3CCCC1C3)C2=O
InChIInChI=1S/C20H20ClN3O2/c21-15-9-14-17-12(18(15)22)4-1-5-13(17)19(25)24(20(14)26)16-6-8-23-7-2-3-11(16)10-23/h1,4-5,9,11,16H,2-3,6-8,10,22H2
InChIKeyBAUFKHGNOOXNSM-UHFFFAOYSA-N
XLogP3.16
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 53.16
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-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione (CID 19769333) is 6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione is Nc1c(Cl)cc2c3c(cccc13)C(=O)N(C1CCN3CCCC1C3)C2=O.
What is the InChIKey of 6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione?
The InChIKey is BAUFKHGNOOXNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2/c21-15-9-14-17-12(18(15)22)4-1-5-13(17)19(25)24(20(14)26)16-6-8-23-7-2-3-11(16)10-23/h1,4-5,9,11,16H,2-3,6-8,10,22H2.
What are the key properties of 6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione?
6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione has a molecular weight of 369.85 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(1-azabicyclo[3.3.1]nonan-4-yl)-5-chlorobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 19769333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).