1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate

C31H40N2O7 — CID 11192113

About 1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate (PubChem CID 11192113) has the molecular formula C31H40N2O7 and a molecular weight of 552.67 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate
• PubChem CID: 11192113
• Molecular Formula: C31H40N2O7
• Molecular Weight: 552.67 g/mol
• Exact Mass: 552.28
• IUPAC Name: 1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate
• SMILES: CCOC(=O)C1(COc2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H40N2O7/c1-5-37-27(34)31(14-17-32(18-15-31)29(36)40-30(2,3)4)22-39-26-12-11-24-13-16-33(20-25(24)19-26)28(35)38-21-23-9-7-6-8-10-23/h6-12,19H,5,13-18,20-22H2,1-4H3
• InChIKey: OFFMHXZWRBNJKD-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate (CID 11192113) is 1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate is CCOC(=O)C1(COc2ccc3c(c2)CN(C(=O)OCc2ccccc2)CC3)CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate?

The InChIKey is OFFMHXZWRBNJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O7/c1-5-37-27(34)31(14-17-32(18-15-31)29(36)40-30(2,3)4)22-39-26-12-11-24-13-16-33(20-25(24)19-26)28(35)38-21-23-9-7-6-8-10-23/h6-12,19H,5,13-18,20-22H2,1-4H3.

What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate?

1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate has a molecular weight of 552.67 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 4-O-ethyl 4-[(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 11192113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).