2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione

C26H30N2O4 — CID 19610217

IUPAC2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)C(C1CCC(CN3C(=O)c4ccccc4C3=O)CC1)NCC2
InChIInChI=1S/C26H30N2O4/c1-31-22-13-18-11-12-27-24(21(18)14-23(22)32-2)17-9-7-16(8-10-17)15-28-25(29)19-5-3-4-6-20(19)26(28)30/h3-6,13-14,16-17,24,27H,7-12,15H2,1-2H3
InChIKeyZRYJIAZDVJNVIF-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.99
Rot. Bonds5

About 2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione

2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione (PubChem CID 19610217) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione
PubChem CID19610217
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)C(C1CCC(CN3C(=O)c4ccccc4C3=O)CC1)NCC2
InChIInChI=1S/C26H30N2O4/c1-31-22-13-18-11-12-27-24(21(18)14-23(22)32-2)17-9-7-16(8-10-17)15-28-25(29)19-5-3-4-6-20(19)26(28)30/h3-6,13-14,16-17,24,27H,7-12,15H2,1-2H3
InChIKeyZRYJIAZDVJNVIF-UHFFFAOYSA-N
XLogP3.99
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione with MolForge

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Related Compounds

6,7-dimethoxy-1-(1-methylpiperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
CID 112511947
2-[(1S,2S)-1-hydroxy-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]isoindole-1,3-dione
CID 101499245
6,7-dimethoxy-1-piperidin-3-yl-1,2,3,4-tetrahydroisoquinoline
CID 71422083
N-[(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110407587
1-cyclopropyl-7,8-dimethoxy-4-methyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 64688200
(1R)-1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 7157325
(3R)-3-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 101002846
2-[[1-(8-methoxy-2-methyl-3,4-dihydrochromen-2-yl)piperidin-4-yl]methyl]isoindole-1,3-dione
CID 154318209
6,7-dimethoxy-1-(5-methylpyrazolidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
CID 133108295
6,7-dimethoxy-1-(2-methoxy-5-phenylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3933411
(13aR)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 821470
1-(2,6-dimethylphenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3948451

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione (CID 19610217) is 2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione is COc1cc2c(cc1OC)C(C1CCC(CN3C(=O)c4ccccc4C3=O)CC1)NCC2.
What is the InChIKey of 2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione?
The InChIKey is ZRYJIAZDVJNVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-31-22-13-18-11-12-27-24(21(18)14-23(22)32-2)17-9-7-16(8-10-17)15-28-25(29)19-5-3-4-6-20(19)26(28)30/h3-6,13-14,16-17,24,27H,7-12,15H2,1-2H3.
What are the key properties of 2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione?
2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione has a molecular weight of 434.54 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)cyclohexyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 19610217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).