tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate

C41H46N2O7S — CID 11714606

IUPACtert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate
SMILESCOc1c(C)c(OC)c(OCc2ccccc2)c2c1C[C@H]1[C@@H](Sc3ccccc3)N(C(=O)OC(C)(C)C)CC(=O)N1[C@H]2COCc1ccccc1
InChIInChI=1S/C41H46N2O7S/c1-27-36(46-5)31-22-32-39(51-30-20-14-9-15-21-30)42(40(45)50-41(2,3)4)23-34(44)43(32)33(26-48-24-28-16-10-7-11-17-28)35(31)38(37(27)47-6)49-25-29-18-12-8-13-19-29/h7-21,32-33,39H,22-26H2,1-6H3/t32-,33-,39+/m0/s1
InChIKeyIOYNWEPBWCJLCK-RSULNRRMSA-N
MW710.89 g/mol
LogP7.97
Rot. Bonds11

About tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate

tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate (PubChem CID 11714606) has the molecular formula C41H46N2O7S and a molecular weight of 710.89 g/mol. Its IUPAC name is tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate
PubChem CID11714606
Molecular FormulaC41H46N2O7S
Molecular Weight710.89 g/mol
Exact Mass710.30
IUPAC Nametert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate
SMILESCOc1c(C)c(OC)c(OCc2ccccc2)c2c1C[C@H]1[C@@H](Sc3ccccc3)N(C(=O)OC(C)(C)C)CC(=O)N1[C@H]2COCc1ccccc1
InChIInChI=1S/C41H46N2O7S/c1-27-36(46-5)31-22-32-39(51-30-20-14-9-15-21-30)42(40(45)50-41(2,3)4)23-34(44)43(32)33(26-48-24-28-16-10-7-11-17-28)35(31)38(37(27)47-6)49-25-29-18-12-8-13-19-29/h7-21,32-33,39H,22-26H2,1-6H3/t32-,33-,39+/m0/s1
InChIKeyIOYNWEPBWCJLCK-RSULNRRMSA-N
XLogP7.97
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.89
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate with MolForge

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Related Compounds

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CID 102169068
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5,7,8,16,18,19-hexamethoxy-6,17,21-trimethyl-10-(phenylmethoxymethyl)-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),5,7,15(20),16,18-hexaene-3,12-dione
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate (CID 11714606) is tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate is COc1c(C)c(OC)c(OCc2ccccc2)c2c1C[C@H]1[C@@H](Sc3ccccc3)N(C(=O)OC(C)(C)C)CC(=O)N1[C@H]2COCc1ccccc1.
What is the InChIKey of tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate?
The InChIKey is IOYNWEPBWCJLCK-RSULNRRMSA-N. The full InChI is InChI=1S/C41H46N2O7S/c1-27-36(46-5)31-22-32-39(51-30-20-14-9-15-21-30)42(40(45)50-41(2,3)4)23-34(44)43(32)33(26-48-24-28-16-10-7-11-17-28)35(31)38(37(27)47-6)49-25-29-18-12-8-13-19-29/h7-21,32-33,39H,22-26H2,1-6H3/t32-,33-,39+/m0/s1.
What are the key properties of tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate?
tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate has a molecular weight of 710.89 g/mol, XLogP of 7.97, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6R,11aS)-8,10-dimethoxy-9-methyl-4-oxo-7-phenylmethoxy-6-(phenylmethoxymethyl)-1-phenylsulfanyl-3,6,11,11a-tetrahydro-1H-pyrazino[1,2-b]isoquinoline-2-carboxylate is sourced from PubChem (CID 11714606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).