2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione

C26H29N3O4 — CID 21428619

IUPAC2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(CCNCCN2C(=O)c3ccccc3C(C)(C)C2=O)C(=O)c2ccccc21
InChIInChI=1S/C26H29N3O4/c1-25(2)19-11-7-5-9-17(19)21(30)28(23(25)32)15-13-27-14-16-29-22(31)18-10-6-8-12-20(18)26(3,4)24(29)33/h5-12,27H,13-16H2,1-4H3
InChIKeyQTWONISGADLEHK-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.50
Rot. Bonds6

About 2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione

2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione (PubChem CID 21428619) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione
PubChem CID21428619
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione
SMILESCC1(C)C(=O)N(CCNCCN2C(=O)c3ccccc3C(C)(C)C2=O)C(=O)c2ccccc21
InChIInChI=1S/C26H29N3O4/c1-25(2)19-11-7-5-9-17(19)21(30)28(23(25)32)15-13-27-14-16-29-22(31)18-10-6-8-12-20(18)26(3,4)24(29)33/h5-12,27H,13-16H2,1-4H3
InChIKeyQTWONISGADLEHK-UHFFFAOYSA-N
XLogP2.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione?
The IUPAC name of 2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione (CID 21428619) is 2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione is CC1(C)C(=O)N(CCNCCN2C(=O)c3ccccc3C(C)(C)C2=O)C(=O)c2ccccc21.
What is the InChIKey of 2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione?
The InChIKey is QTWONISGADLEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-25(2)19-11-7-5-9-17(19)21(30)28(23(25)32)15-13-27-14-16-29-22(31)18-10-6-8-12-20(18)26(3,4)24(29)33/h5-12,27H,13-16H2,1-4H3.
What are the key properties of 2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione?
2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione has a molecular weight of 447.54 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethylamino]ethyl]-4,4-dimethylisoquinoline-1,3-dione is sourced from PubChem (CID 21428619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).