tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate

C42H47N3O8 — CID 151156738

IUPACtert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cccc3c2[C@@H](CN2C(=O)c4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)OCc2ccccc2)CC3)C1
InChIInChI=1S/C42H47N3O8/c1-42(2,3)53-41(50)43-22-21-29(24-43)52-35-19-11-14-28-20-23-44(34(36(28)35)25-45-38(47)30-15-7-8-16-31(30)39(45)48)37(46)32-17-9-10-18-33(32)40(49)51-26-27-12-5-4-6-13-27/h4-8,11-16,19,29,32-34H,9-10,17-18,20-26H2,1-3H3/t29-,32+,33-,34+/m0/s1
InChIKeyMZJXZBLUJCIHCX-OUDYHTJESA-N
MW721.85 g/mol
LogP6.35
Rot. Bonds8

About tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate (PubChem CID 151156738) has the molecular formula C42H47N3O8 and a molecular weight of 721.85 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate
PubChem CID151156738
Molecular FormulaC42H47N3O8
Molecular Weight721.85 g/mol
Exact Mass721.34
IUPAC Nametert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cccc3c2[C@@H](CN2C(=O)c4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)OCc2ccccc2)CC3)C1
InChIInChI=1S/C42H47N3O8/c1-42(2,3)53-41(50)43-22-21-29(24-43)52-35-19-11-14-28-20-23-44(34(36(28)35)25-45-38(47)30-15-7-8-16-31(30)39(45)48)37(46)32-17-9-10-18-33(32)40(49)51-26-27-12-5-4-6-13-27/h4-8,11-16,19,29,32-34H,9-10,17-18,20-26H2,1-3H3/t29-,32+,33-,34+/m0/s1
InChIKeyMZJXZBLUJCIHCX-OUDYHTJESA-N
XLogP6.35
TPSA122.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.85
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate (CID 151156738) is tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2cccc3c2[C@@H](CN2C(=O)c4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)OCc2ccccc2)CC3)C1.
What is the InChIKey of tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate?
The InChIKey is MZJXZBLUJCIHCX-OUDYHTJESA-N. The full InChI is InChI=1S/C42H47N3O8/c1-42(2,3)53-41(50)43-22-21-29(24-43)52-35-19-11-14-28-20-23-44(34(36(28)35)25-45-38(47)30-15-7-8-16-31(30)39(45)48)37(46)32-17-9-10-18-33(32)40(49)51-26-27-12-5-4-6-13-27/h4-8,11-16,19,29,32-34H,9-10,17-18,20-26H2,1-3H3/t29-,32+,33-,34+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 721.85 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(1S)-1-[(1,3-dioxoisoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 151156738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).