1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate

C36H47N3O8 — CID 130371642

IUPAC1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C[C@H](Oc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C(C(=O)NC2CCCc4ccccc42)C3)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H47N3O8/c1-35(2,3)46-33(42)38-20-24-17-25(45-26-19-30(32(41)44-7)39(21-26)34(43)47-36(4,5)6)16-15-23(24)18-29(38)31(40)37-28-14-10-12-22-11-8-9-13-27(22)28/h8-9,11,13,15-17,26,28-30H,10,12,14,18-21H2,1-7H3,(H,37,40)/t26-,28?,29?,30?/m0/s1
InChIKeyPUWTWAJHYIFZIM-PHQVTUHYSA-N
MW649.79 g/mol
LogP5.47
Rot. Bonds5

About 1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 130371642) has the molecular formula C36H47N3O8 and a molecular weight of 649.79 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate
PubChem CID130371642
Molecular FormulaC36H47N3O8
Molecular Weight649.79 g/mol
Exact Mass649.34
IUPAC Name1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C[C@H](Oc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C(C(=O)NC2CCCc4ccccc42)C3)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H47N3O8/c1-35(2,3)46-33(42)38-20-24-17-25(45-26-19-30(32(41)44-7)39(21-26)34(43)47-36(4,5)6)16-15-23(24)18-29(38)31(40)37-28-14-10-12-22-11-8-9-13-27(22)28/h8-9,11,13,15-17,26,28-30H,10,12,14,18-21H2,1-7H3,(H,37,40)/t26-,28?,29?,30?/m0/s1
InChIKeyPUWTWAJHYIFZIM-PHQVTUHYSA-N
XLogP5.47
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.79
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate with MolForge

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Related Compounds

tert-butyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118293692
tert-butyl (2R)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 8927006
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
(3S)-7-(4-cyclopentylcycloheptyl)oxy-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167096939
2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-methoxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167637352
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(5-methoxy-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 59319324
(3S)-7-hydroxy-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 174211588
(3S)-7-methoxy-2-[(2S)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 167649495
(3S)-2-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-7-propan-2-yloxy-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 157398558
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl N-[2-[2-[2-[[(3S)-2-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethyl]carbamate
CID 175188926
[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl] trifluoromethanesulfonate
CID 90089578

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate (CID 130371642) is 1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate is COC(=O)C1C[C@H](Oc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C(C(=O)NC2CCCc4ccccc42)C3)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate?
The InChIKey is PUWTWAJHYIFZIM-PHQVTUHYSA-N. The full InChI is InChI=1S/C36H47N3O8/c1-35(2,3)46-33(42)38-20-24-17-25(45-26-19-30(32(41)44-7)39(21-26)34(43)47-36(4,5)6)16-15-23(24)18-29(38)31(40)37-28-14-10-12-22-11-8-9-13-27(22)28/h8-9,11,13,15-17,26,28-30H,10,12,14,18-21H2,1-7H3,(H,37,40)/t26-,28?,29?,30?/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 649.79 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (4S)-4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 130371642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).