2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate

C29H32N2O6 — CID 176770585

About 2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate

2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate (PubChem CID 176770585) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
• PubChem CID: 176770585
• Molecular Formula: C29H32N2O6
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
• SMILES: Cc1c(OC=O)cc(-c2cc3c(cc2C(=O)OC(C)(C)C)CN(C(=O)OCc2ccccc2)CC3)n1C
• InChI: InChI=1S/C29H32N2O6/c1-19-26(36-18-32)15-25(30(19)5)23-13-21-11-12-31(28(34)35-17-20-9-7-6-8-10-20)16-22(21)14-24(23)27(33)37-29(2,3)4/h6-10,13-15,18H,11-12,16-17H2,1-5H3
• InChIKey: NYNPAXQVDZLVIL-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 87.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?

The IUPAC name of 2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate (CID 176770585) is 2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate.

What is the SMILES notation for 2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?

The canonical SMILES for 2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate is Cc1c(OC=O)cc(-c2cc3c(cc2C(=O)OC(C)(C)C)CN(C(=O)OCc2ccccc2)CC3)n1C.

What is the InChIKey of 2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?

The InChIKey is NYNPAXQVDZLVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-19-26(36-18-32)15-25(30(19)5)23-13-21-11-12-31(28(34)35-17-20-9-7-6-8-10-20)16-22(21)14-24(23)27(33)37-29(2,3)4/h6-10,13-15,18H,11-12,16-17H2,1-5H3.

What are the key properties of 2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?

2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate has a molecular weight of 504.58 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-benzyl 7-O-tert-butyl 6-(4-formyloxy-1,5-dimethylpyrrol-2-yl)-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate is sourced from PubChem (CID 176770585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).