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

C42H49N3O7 — CID 156770355

IUPACtert-butyl (3S)-3-[[(1S)-1-[(3-oxo-1H-isoindol-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](CN2Cc4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)OCc2ccccc2)CC3)C1
InChIInChI=1S/C42H49N3O7/c1-42(2,3)52-41(49)43-22-21-31(25-43)51-36-19-11-15-29-20-23-45(35(37(29)36)26-44-24-30-14-7-8-16-32(30)38(44)46)39(47)33-17-9-10-18-34(33)40(48)50-27-28-12-5-4-6-13-28/h4-8,11-16,19,31,33-35H,9-10,17-18,20-27H2,1-3H3/t31-,33+,34-,35+/m0/s1
InChIKeyGQEPPQRIFGSEGV-XQKDBAOLSA-N
MW707.87 g/mol
LogP6.71
Rot. Bonds8

About tert-butyl (3S)-3-[[(1S)-1-[(3-oxo-1H-isoindol-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-[(3-oxo-1H-isoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate (PubChem CID 156770355) has the molecular formula C42H49N3O7 and a molecular weight of 707.87 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(1S)-1-[(3-oxo-1H-isoindol-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-[(3-oxo-1H-isoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate
PubChem CID156770355
Molecular FormulaC42H49N3O7
Molecular Weight707.87 g/mol
Exact Mass707.36
IUPAC Nametert-butyl (3S)-3-[[(1S)-1-[(3-oxo-1H-isoindol-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](CN2Cc4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)OCc2ccccc2)CC3)C1
InChIInChI=1S/C42H49N3O7/c1-42(2,3)52-41(49)43-22-21-31(25-43)51-36-19-11-15-29-20-23-45(35(37(29)36)26-44-24-30-14-7-8-16-32(30)38(44)46)39(47)33-17-9-10-18-34(33)40(48)50-27-28-12-5-4-6-13-28/h4-8,11-16,19,31,33-35H,9-10,17-18,20-27H2,1-3H3/t31-,33+,34-,35+/m0/s1
InChIKeyGQEPPQRIFGSEGV-XQKDBAOLSA-N
XLogP6.71
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.87
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[[(1S)-1-[(3-oxo-1H-isoindol-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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Related Compounds

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 151114290
cis-(1S,2R)-2-[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-8-pyrrolidin-3-yloxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 175140367
(1R)-2-[(1S)-5-bromo-8-[1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598769
cis-(1S,2R)-2-[(1S)-8-[(1-methylbenzotriazol-5-yl)methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 150451396
(1R)-2-[(1S)-5-bromo-8-[1-(5-methylpyridazin-3-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598525
cis-(1S,2R)-2-[(1S)-5-bromo-8-[(3S)-1-(2-methyl-2,5-dihydro-1,3-thiazol-5-yl)pyrrolidin-3-yl]oxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 170173607
cis-(1R,2S)-2-[1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 90386281
cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[5-bromo-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 170244918
cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[5-chloro-8-hydroxy-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylate
CID 170244942
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
2-[[(1S)-5-bromo-2-(cyclohexanecarbonyl)-8-[(3S)-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-3-yl]oxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3H-isoindol-1-one
CID 175927786
benzyl (3S)-4-[3-(4-fluorophenyl)-4-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxybenzoyl]-3-methylpiperazine-1-carboxylate
CID 162446129

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(1S)-1-[(3-oxo-1H-isoindol-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-[(3-oxo-1H-isoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate (CID 156770355) is tert-butyl (3S)-3-[[(1S)-1-[(3-oxo-1H-isoindol-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-[(3-oxo-1H-isoindol-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-[(3-oxo-1H-isoindol-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](CN2Cc4ccccc4C2=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-[(3-oxo-1H-isoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate?
The InChIKey is GQEPPQRIFGSEGV-XQKDBAOLSA-N. The full InChI is InChI=1S/C42H49N3O7/c1-42(2,3)52-41(49)43-22-21-31(25-43)51-36-19-11-15-29-20-23-45(35(37(29)36)26-44-24-30-14-7-8-16-32(30)38(44)46)39(47)33-17-9-10-18-34(33)40(48)50-27-28-12-5-4-6-13-28/h4-8,11-16,19,31,33-35H,9-10,17-18,20-27H2,1-3H3/t31-,33+,34-,35+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(1S)-1-[(3-oxo-1H-isoindol-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-[(3-oxo-1H-isoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 707.87 g/mol, XLogP of 6.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(1S)-1-[(3-oxo-1H-isoindol-2-yl)methyl]-2-[(1R,2S)-2-phenylmethoxycarbonylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156770355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).