4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride

C23H26ClN3O4 — CID 166793237

IUPAC4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride
SMILESCNC(=O)CCCOc1cccc2c1C(CN1C(=O)c3ccccc3C1=O)NCC2.Cl
InChIInChI=1S/C23H25N3O4.ClH/c1-24-20(27)10-5-13-30-19-9-4-6-15-11-12-25-18(21(15)19)14-26-22(28)16-7-2-3-8-17(16)23(26)29;/h2-4,6-9,18,25H,5,10-14H2,1H3,(H,24,27);1H
InChIKeyKGANOIKKRPPLNM-UHFFFAOYSA-N
MW443.93 g/mol
LogP2.50
Rot. Bonds7

About 4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride

4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride (PubChem CID 166793237) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is 4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride
PubChem CID166793237
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride
SMILESCNC(=O)CCCOc1cccc2c1C(CN1C(=O)c3ccccc3C1=O)NCC2.Cl
InChIInChI=1S/C23H25N3O4.ClH/c1-24-20(27)10-5-13-30-19-9-4-6-15-11-12-25-18(21(15)19)14-26-22(28)16-7-2-3-8-17(16)23(26)29;/h2-4,6-9,18,25H,5,10-14H2,1H3,(H,24,27);1H
InChIKeyKGANOIKKRPPLNM-UHFFFAOYSA-N
XLogP2.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 52.50
H-Bond Donors ≤ 52
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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Related Compounds

2-[[(1S)-8-[(3S)-1-(1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 166492762
N-methyl-3-[(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)oxy]propanamide
CID 62324448
4-(2-acetylphenoxy)-N-methylbutanamide
CID 63890995
4-(1,3-dioxoisoindol-2-yl)-N-(2-propoxyphenyl)butanamide
CID 8503422
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-[2-(1-aminopropyl)phenoxy]-N-methylbutanamide
CID 63890939
2-[4-(2-acetylphenoxy)butyl]isoindole-1,3-dione
CID 112788844
4-(3-chloro-2-cyanophenoxy)-N-methylbutanamide
CID 113277276
2-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butyl]isoindole-1,3-dione
CID 141497345
2-[5-(1,3-dioxoisoindol-2-yl)pentanoylamino]-N-(2-ethoxyphenyl)benzamide
CID 58919564
11-(1,3-dioxoisoindol-2-yl)-N-(2-ethoxyphenyl)undecanamide
CID 3362630
4-(1,3-dioxoisoindol-2-yl)-N-(4-naphthalen-1-yloxybut-2-ynyl)butanamide
CID 90578226

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride?
The IUPAC name of 4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride (CID 166793237) is 4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride.
What is the SMILES notation for 4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride?
The canonical SMILES for 4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride is CNC(=O)CCCOc1cccc2c1C(CN1C(=O)c3ccccc3C1=O)NCC2.Cl.
What is the InChIKey of 4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride?
The InChIKey is KGANOIKKRPPLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4.ClH/c1-24-20(27)10-5-13-30-19-9-4-6-15-11-12-25-18(21(15)19)14-26-22(28)16-7-2-3-8-17(16)23(26)29;/h2-4,6-9,18,25H,5,10-14H2,1H3,(H,24,27);1H.
What are the key properties of 4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride?
4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride has a molecular weight of 443.93 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(1,3-dioxoisoindol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]oxy]-N-methylbutanamide;hydrochloride is sourced from PubChem (CID 166793237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).