Tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride

C₁₀₆H₁₃₅Cl₃N₆O₁₄ — CID 159541628

About Tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride

Tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride (PubChem CID 159541628) has the molecular formula C₁₀₆H₁₃₅Cl₃N₆O₁₄ and a molecular weight of 1823.63 g/mol. Its IUPAC name is tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride.

Molecular Properties

• Compound Name: Tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride
• PubChem CID: 159541628
• Molecular Formula: C₁₀₆H₁₃₅Cl₃N₆O₁₄
• Molecular Weight: 1823.63 g/mol
• Exact Mass: 1820.91
• IUPAC Name: tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.COC(=O)c1ccc(C2=CC[C@]3(C)CN(C(=O)C4(c5ccccc5)CCN(C(=O)OC(C)(C)C)CC4)CC=C3C2(C)C)cc1.COC(=O)c1ccc(C2=CC[C@]3(C)CN(C(=O)C4(c5ccccc5)CCNCC4)CC=C3C2(C)C)cc1.COC(=O)c1ccc(C2=CC[C@]3(C)CNCC=C3C2(C)C)cc1.Cl.Cl.Cl
• InChI: InChI=1S/C37H46N2O5.C32H38N2O3.C20H25NO2.C17H23NO4.3ClH/c1-34(2,3)44-33(42)38-23-20-37(21-24-38,28-11-9-8-10-12-28)32(41)39-22-18-30-35(4,5)29(17-19-36(30,6)25-39)26-13-15-27(16-14-26)31(40)43-7;1-30(2)26(23-10-12-24(13-11-23)28(35)37-4)14-16-31(3)22-34(21-15-27(30)31)29(36)32(17-19-33-20-18-32)25-8-6-5-7-9-25;1-19(2)16(9-11-20(3)13-21-12-10-17(19)20)14-5-7-15(8-6-14)18(22)23-4;1-16(2,3)22-15(21)18-11-9-17(10-12-18,14(19)20)13-7-5-4-6-8-13;;;/h8-18H,19-25H2,1-7H3;5-15,33H,16-22H2,1-4H3;5-10,21H,11-13H2,1-4H3;4-8H,9-12H2,1-3H3,(H,19,20);3*1H/t36-;31-;20-;;;;/m111..../s1
• InChIKey: MFOKFWMBOVCFQN-WXIMHGJASA-N
• XLogP: 20.54
• TPSA: 239.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1823.63
LogP ≤ 5	20.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride?

The IUPAC name of Tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride (CID 159541628) is tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride.

What is the SMILES notation for Tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride?

The canonical SMILES for Tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride is CC(C)(C)OC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1.COC(=O)c1ccc(C2=CC[C@]3(C)CN(C(=O)C4(c5ccccc5)CCN(C(=O)OC(C)(C)C)CC4)CC=C3C2(C)C)cc1.COC(=O)c1ccc(C2=CC[C@]3(C)CN(C(=O)C4(c5ccccc5)CCNCC4)CC=C3C2(C)C)cc1.COC(=O)c1ccc(C2=CC[C@]3(C)CNCC=C3C2(C)C)cc1.Cl.Cl.Cl.

What is the InChIKey of Tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride?

The InChIKey is MFOKFWMBOVCFQN-WXIMHGJASA-N. The full InChI is InChI=1S/C37H46N2O5.C32H38N2O3.C20H25NO2.C17H23NO4.3ClH/c1-34(2,3)44-33(42)38-23-20-37(21-24-38,28-11-9-8-10-12-28)32(41)39-22-18-30-35(4,5)29(17-19-36(30,6)25-39)26-13-15-27(16-14-26)31(40)43-7;1-30(2)26(23-10-12-24(13-11-23)28(35)37-4)14-16-31(3)22-34(21-15-27(30)31)29(36)32(17-19-33-20-18-32)25-8-6-5-7-9-25;1-19(2)16(9-11-20(3)13-21-12-10-17(19)20)14-5-7-15(8-6-14)18(22)23-4;1-16(2,3)22-15(21)18-11-9-17(10-12-18,14(19)20)13-7-5-4-6-8-13;;;/h8-18H,19-25H2,1-7H3;5-15,33H,16-22H2,1-4H3;5-10,21H,11-13H2,1-4H3;4-8H,9-12H2,1-3H3,(H,19,20);3*1H/t36-;31-;20-;;;;/m111..../s1.

What are the key properties of Tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride?

Tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride has a molecular weight of 1823.63 g/mol, XLogP of 20.54, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 4-[(8aS)-6-(4-methoxycarbonylphenyl)-5,5,8a-trimethyl-3,8-dihydro-1H-isoquinoline-2-carbonyl]-4-phenylpiperidine-1-carboxylate;methyl 4-[(8aS)-5,5,8a-trimethyl-2-(4-phenylpiperidine-4-carbonyl)-3,8-dihydro-1H-isoquinolin-6-yl]benzoate;methyl 4-[(8aS)-5,5,8a-trimethyl-1,2,3,8-tetrahydroisoquinolin-6-yl]benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carboxylic acid;trihydrochloride is sourced from PubChem (CID 159541628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159541628 — identifiers, structure, computed properties (public domain)

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