2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride

C25H28ClN3O4 — CID 21428656

IUPAC2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride
SMILESCN(CCCN1C(=O)Cc2ccccc2C1=O)CCCN1C(=O)Cc2ccccc2C1=O.Cl
InChIInChI=1S/C25H27N3O4.ClH/c1-26(12-6-14-27-22(29)16-18-8-2-4-10-20(18)24(27)31)13-7-15-28-23(30)17-19-9-3-5-11-21(19)25(28)32;/h2-5,8-11H,6-7,12-17H2,1H3;1H
InChIKeyLOPRLJQBDURQJG-UHFFFAOYSA-N
MW469.97 g/mol
LogP2.57
Rot. Bonds8

About 2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride

2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride (PubChem CID 21428656) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride
PubChem CID21428656
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride
SMILESCN(CCCN1C(=O)Cc2ccccc2C1=O)CCCN1C(=O)Cc2ccccc2C1=O.Cl
InChIInChI=1S/C25H27N3O4.ClH/c1-26(12-6-14-27-22(29)16-18-8-2-4-10-20(18)24(27)31)13-7-15-28-23(30)17-19-9-3-5-11-21(19)25(28)32;/h2-5,8-11H,6-7,12-17H2,1H3;1H
InChIKeyLOPRLJQBDURQJG-UHFFFAOYSA-N
XLogP2.57
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride?
The IUPAC name of 2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride (CID 21428656) is 2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride?
The canonical SMILES for 2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride is CN(CCCN1C(=O)Cc2ccccc2C1=O)CCCN1C(=O)Cc2ccccc2C1=O.Cl.
What is the InChIKey of 2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride?
The InChIKey is LOPRLJQBDURQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4.ClH/c1-26(12-6-14-27-22(29)16-18-8-2-4-10-20(18)24(27)31)13-7-15-28-23(30)17-19-9-3-5-11-21(19)25(28)32;/h2-5,8-11H,6-7,12-17H2,1H3;1H.
What are the key properties of 2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride?
2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride has a molecular weight of 469.97 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(1,3-dioxo-4H-isoquinolin-2-yl)propyl-methylamino]propyl]-4H-isoquinoline-1,3-dione;hydrochloride is sourced from PubChem (CID 21428656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).