2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione

C22H22N2O6 — CID 101450163

About 2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione

2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione (PubChem CID 101450163) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione
• PubChem CID: 101450163
• Molecular Formula: C22H22N2O6
• Molecular Weight: 410.43 g/mol
• Exact Mass: 410.15
• IUPAC Name: 2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione
• SMILES: COc1c(C)c2c(c3c1C[C@H](CO)N[C@@H]3CN1C(=O)c3ccccc3C1=O)OCO2
• InChI: InChI=1S/C22H22N2O6/c1-11-18(28-2)15-7-12(9-25)23-16(17(15)20-19(11)29-10-30-20)8-24-21(26)13-5-3-4-6-14(13)22(24)27/h3-6,12,16,23,25H,7-10H2,1-2H3/t12-,16-/m1/s1
• InChIKey: FUSICDMBLPRYQT-MLGOLLRUSA-N
• XLogP: 1.58
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.43
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione (CID 101450163) is 2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione is COc1c(C)c2c(c3c1C[C@H](CO)N[C@@H]3CN1C(=O)c3ccccc3C1=O)OCO2.

What is the InChIKey of 2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione?

The InChIKey is FUSICDMBLPRYQT-MLGOLLRUSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-11-18(28-2)15-7-12(9-25)23-16(17(15)20-19(11)29-10-30-20)8-24-21(26)13-5-3-4-6-14(13)22(24)27/h3-6,12,16,23,25H,7-10H2,1-2H3/t12-,16-/m1/s1.

What are the key properties of 2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione?

2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione has a molecular weight of 410.43 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7R,9S)-7-(hydroxymethyl)-5-methoxy-4-methyl-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h]isoquinolin-9-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 101450163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).