3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

C22H35BrN2O6 — CID 22294119

About 3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate

3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (PubChem CID 22294119) has the molecular formula C22H35BrN2O6 and a molecular weight of 503.43 g/mol. Its IUPAC name is 3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
• PubChem CID: 22294119
• Molecular Formula: C22H35BrN2O6
• Molecular Weight: 503.43 g/mol
• Exact Mass: 502.17
• IUPAC Name: 3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate
• SMILES: CCOC(=O)C1CC(Br)CN1CC1CCC2CN(C(=O)OC)C(C(=O)OCC)CC2C1
• InChI: InChI=1S/C22H35BrN2O6/c1-4-30-20(26)18-10-17(23)13-24(18)11-14-6-7-15-12-25(22(28)29-3)19(9-16(15)8-14)21(27)31-5-2/h14-19H,4-13H2,1-3H3
• InChIKey: DNXHTMIHYNJPKJ-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?

The IUPAC name of 3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate (CID 22294119) is 3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate.

What is the SMILES notation for 3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?

The canonical SMILES for 3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is CCOC(=O)C1CC(Br)CN1CC1CCC2CN(C(=O)OC)C(C(=O)OCC)CC2C1.

What is the InChIKey of 3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?

The InChIKey is DNXHTMIHYNJPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35BrN2O6/c1-4-30-20(26)18-10-17(23)13-24(18)11-14-6-7-15-12-25(22(28)29-3)19(9-16(15)8-14)21(27)31-5-2/h14-19H,4-13H2,1-3H3.

What are the key properties of 3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate?

3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate has a molecular weight of 503.43 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-ethyl 2-O-methyl 6-[(4-bromo-2-ethoxycarbonylpyrrolidin-1-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2,3-dicarboxylate is sourced from PubChem (CID 22294119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).