6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride

C20H23Cl2N3O2 — CID 19769328

IUPAC6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride
SMILESCC(C)N1CCC(N2C(=O)c3cccc4c(N)c(Cl)cc(c34)C2=O)CC1.Cl
InChIInChI=1S/C20H22ClN3O2.ClH/c1-11(2)23-8-6-12(7-9-23)24-19(25)14-5-3-4-13-17(14)15(20(24)26)10-16(21)18(13)22;/h3-5,10-12H,6-9,22H2,1-2H3;1H
InChIKeyLPYZOMREHRTSDP-UHFFFAOYSA-N
MW408.33 g/mol
LogP3.97
Rot. Bonds2

About 6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride

6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride (PubChem CID 19769328) has the molecular formula C20H23Cl2N3O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is 6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride.

Molecular Properties

Compound Name6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride
PubChem CID19769328
Molecular FormulaC20H23Cl2N3O2
Molecular Weight408.33 g/mol
Exact Mass407.12
IUPAC Name6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride
SMILESCC(C)N1CCC(N2C(=O)c3cccc4c(N)c(Cl)cc(c34)C2=O)CC1.Cl
InChIInChI=1S/C20H22ClN3O2.ClH/c1-11(2)23-8-6-12(7-9-23)24-19(25)14-5-3-4-13-17(14)15(20(24)26)10-16(21)18(13)22;/h3-5,10-12H,6-9,22H2,1-2H3;1H
InChIKeyLPYZOMREHRTSDP-UHFFFAOYSA-N
XLogP3.97
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.97
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-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride?
The IUPAC name of 6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride (CID 19769328) is 6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride.
What is the SMILES notation for 6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride?
The canonical SMILES for 6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride is CC(C)N1CCC(N2C(=O)c3cccc4c(N)c(Cl)cc(c34)C2=O)CC1.Cl.
What is the InChIKey of 6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride?
The InChIKey is LPYZOMREHRTSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2.ClH/c1-11(2)23-8-6-12(7-9-23)24-19(25)14-5-3-4-13-17(14)15(20(24)26)10-16(21)18(13)22;/h3-5,10-12H,6-9,22H2,1-2H3;1H.
What are the key properties of 6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride?
6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride has a molecular weight of 408.33 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-2-(1-propan-2-ylpiperidin-4-yl)benzo[de]isoquinoline-1,3-dione;hydrochloride is sourced from PubChem (CID 19769328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).