tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C84H92N8O18 — CID 163609346

About tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 163609346) has the molecular formula C84H92N8O18 and a molecular weight of 1501.70 g/mol. Its IUPAC name is tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• PubChem CID: 163609346
• Molecular Formula: C84H92N8O18
• Molecular Weight: 1501.70 g/mol
• Exact Mass: 1500.65
• IUPAC Name: tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
• SMILES: CC(=O)N1CC[C@H](Oc2cccc3c2[C@@H](CN2C(=O)c4ccccc4C2=O)N(C(=O)OC(C)(C)C)CC3)C1.CC(=O)N1CC[C@H](Oc2cccc3c2[C@@H](CN2C(=O)c4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)C1.CC(C)(C)OC(=O)N1CCc2cccc(O)c2[C@H]1CN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C32H35N3O7.C29H33N3O6.C23H24N2O5/c1-19(36)33-15-14-21(17-33)42-27-12-6-7-20-13-16-34(29(37)24-10-4-5-11-25(24)32(40)41)26(28(20)27)18-35-30(38)22-8-2-3-9-23(22)31(35)39;1-18(33)30-14-13-20(16-30)37-24-11-7-8-19-12-15-31(28(36)38-29(2,3)4)23(25(19)24)17-32-26(34)21-9-5-6-10-22(21)27(32)35;1-23(2,3)30-22(29)24-12-11-14-7-6-10-18(26)19(14)17(24)13-25-20(27)15-8-4-5-9-16(15)21(25)28/h2-3,6-9,12,21,24-26H,4-5,10-11,13-18H2,1H3,(H,40,41);5-11,20,23H,12-17H2,1-4H3;4-10,17,26H,11-13H2,1-3H3/t21-,24+,25-,26+;20-,23+;17-/m001/s1
• InChIKey: HEOBXUOQIHEVBB-IWYZLZCVSA-N
• XLogP: 10.64
• TPSA: 308.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.70
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The IUPAC name of tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 163609346) is tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is CC(=O)N1CC[C@H](Oc2cccc3c2[C@@H](CN2C(=O)c4ccccc4C2=O)N(C(=O)OC(C)(C)C)CC3)C1.CC(=O)N1CC[C@H](Oc2cccc3c2[C@@H](CN2C(=O)c4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)C1.CC(C)(C)OC(=O)N1CCc2cccc(O)c2[C@H]1CN1C(=O)c2ccccc2C1=O.

What is the InChIKey of tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

The InChIKey is HEOBXUOQIHEVBB-IWYZLZCVSA-N. The full InChI is InChI=1S/C32H35N3O7.C29H33N3O6.C23H24N2O5/c1-19(36)33-15-14-21(17-33)42-27-12-6-7-20-13-16-34(29(37)24-10-4-5-11-25(24)32(40)41)26(28(20)27)18-35-30(38)22-8-2-3-9-23(22)31(35)39;1-18(33)30-14-13-20(16-30)37-24-11-7-8-19-12-15-31(28(36)38-29(2,3)4)23(25(19)24)17-32-26(34)21-9-5-6-10-22(21)27(32)35;1-23(2,3)30-22(29)24-12-11-14-7-6-10-18(26)19(14)17(24)13-25-20(27)15-8-4-5-9-16(15)21(25)28/h2-3,6-9,12,21,24-26H,4-5,10-11,13-18H2,1H3,(H,40,41);5-11,20,23H,12-17H2,1-4H3;4-10,17,26H,11-13H2,1-3H3/t21-,24+,25-,26+;20-,23+;17-/m001/s1.

What are the key properties of tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?

tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 1501.70 g/mol, XLogP of 10.64, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;tert-butyl (1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;cis-(1S,2R)-2-[(1S)-8-[(3S)-1-acetylpyrrolidin-3-yl]oxy-1-[(1,3-dioxoisoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163609346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).