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'}

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

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Related Compounds

CID 18651157
CID 18651157
CID 54585855
CID 54585855
CID 3037881
CID 3037881
CID 10315431
CID 10315431
CID 58294602
CID 58294602
CID 54585529
CID 54585529
CID 196894
CID 196894
CID 177652618
CID 177652618
CID 196895
CID 196895
CID 18651156
CID 18651156
CID 19769328
CID 19769328
CID 19769329
CID 19769329

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).