2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione

C19H20Cl2N2O3 — CID 66795078

IUPAC2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)N1CCC2CCCCC2C1
InChIInChI=1S/C19H20Cl2N2O3/c20-15-7-13-14(8-16(15)21)19(26)23(18(13)25)10-17(24)22-6-5-11-3-1-2-4-12(11)9-22/h7-8,11-12H,1-6,9-10H2
InChIKeyKCQZCJFMIJQVIJ-UHFFFAOYSA-N
MW395.29 g/mol
LogP3.63
Rot. Bonds2

About 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione

2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione (PubChem CID 66795078) has the molecular formula C19H20Cl2N2O3 and a molecular weight of 395.29 g/mol. Its IUPAC name is 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione
PubChem CID66795078
Molecular FormulaC19H20Cl2N2O3
Molecular Weight395.29 g/mol
Exact Mass394.09
IUPAC Name2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione
SMILESO=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)N1CCC2CCCCC2C1
InChIInChI=1S/C19H20Cl2N2O3/c20-15-7-13-14(8-16(15)21)19(26)23(18(13)25)10-17(24)22-6-5-11-3-1-2-4-12(11)9-22/h7-8,11-12H,1-6,9-10H2
InChIKeyKCQZCJFMIJQVIJ-UHFFFAOYSA-N
XLogP3.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione with MolForge

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Related Compounds

2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9017520
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977
(2R,6S)-4-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 66794901
5,6-dichloro-2-(2-morpholin-4-yl-2-oxoethyl)isoindole-1,3-dione
CID 2411932
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4,5-dichloropyridazin-3-one
CID 18776705
5,6-dichloro-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2654484
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8803181
N-(cyclopentylcarbamoyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
CID 2708398
N-(cyclopentylmethyl)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetamide
CID 39211611
ethyl 1-[2-[2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)acetyl]oxyacetyl]piperidine-4-carboxylate
CID 35776823
2-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110749728
5-chloro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 113201440

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione?
The IUPAC name of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione (CID 66795078) is 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione is O=C(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)N1CCC2CCCCC2C1.
What is the InChIKey of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione?
The InChIKey is KCQZCJFMIJQVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3/c20-15-7-13-14(8-16(15)21)19(26)23(18(13)25)10-17(24)22-6-5-11-3-1-2-4-12(11)9-22/h7-8,11-12H,1-6,9-10H2.
What are the key properties of 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione?
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione has a molecular weight of 395.29 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5,6-dichloroisoindole-1,3-dione is sourced from PubChem (CID 66795078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).