2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C22H28N2O5 — CID 3407137

IUPAC2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCN1C(=O)C3CCCCC3C1=O)CC2
InChIInChI=1S/C22H28N2O5/c1-28-18-11-14-7-9-23(13-15(14)12-19(18)29-2)20(25)8-10-24-21(26)16-5-3-4-6-17(16)22(24)27/h11-12,16-17H,3-10,13H2,1-2H3
InChIKeyKWOJAWNETNYSJL-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.15
Rot. Bonds5

About 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 3407137) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID3407137
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCN1C(=O)C3CCCCC3C1=O)CC2
InChIInChI=1S/C22H28N2O5/c1-28-18-11-14-7-9-23(13-15(14)12-19(18)29-2)20(25)8-10-24-21(26)16-5-3-4-6-17(16)22(24)27/h11-12,16-17H,3-10,13H2,1-2H3
InChIKeyKWOJAWNETNYSJL-UHFFFAOYSA-N
XLogP2.15
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 3407137) is 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is COc1cc2c(cc1OC)CN(C(=O)CCN1C(=O)C3CCCCC3C1=O)CC2.
What is the InChIKey of 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is KWOJAWNETNYSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-28-18-11-14-7-9-23(13-15(14)12-19(18)29-2)20(25)8-10-24-21(26)16-5-3-4-6-17(16)22(24)27/h11-12,16-17H,3-10,13H2,1-2H3.
What are the key properties of 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 400.48 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 3407137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).