2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione

C20H18N2O3 — CID 12018725

IUPAC2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)CCN=C2CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O3/c1-25-14-6-7-15-13(12-14)8-10-21-18(15)9-11-22-19(23)16-4-2-3-5-17(16)20(22)24/h2-7,12H,8-11H2,1H3
InChIKeyNVVRZLHOSLOZBB-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.73
Rot. Bonds4

About 2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione

2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione (PubChem CID 12018725) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione
PubChem CID12018725
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1)CCN=C2CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O3/c1-25-14-6-7-15-13(12-14)8-10-21-18(15)9-11-22-19(23)16-4-2-3-5-17(16)20(22)24/h2-7,12H,8-11H2,1H3
InChIKeyNVVRZLHOSLOZBB-UHFFFAOYSA-N
XLogP2.73
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

CID 519849
CID 519849
CID 973136
CID 973136
CID 3996345
CID 3996345
CID 52937526
CID 52937526
CID 3653878
CID 3653878
CID 6861406
CID 6861406
CID 2815658
CID 2815658
CID 56668790
CID 56668790
CID 666861
CID 666861
CID 1293729
CID 1293729
CID 1565837
CID 1565837
CID 9129861
CID 9129861

Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione (CID 12018725) is 2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione is COc1ccc2c(c1)CCN=C2CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione?
The InChIKey is NVVRZLHOSLOZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-14-6-7-15-13(12-14)8-10-21-18(15)9-11-22-19(23)16-4-2-3-5-17(16)20(22)24/h2-7,12H,8-11H2,1H3.
What are the key properties of 2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione?
2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione has a molecular weight of 334.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-methoxy-3,4-dihydroisoquinolin-1-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 12018725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).