tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

C39H43N5O5S — CID 171755920

IUPACtert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C)cc3)c3nc(-c4cc(C)c5c(c4)CCN(CCC(=O)OC(C)(C)C)C5)cnc32)cc1
InChIInChI=1S/C39H43N5O5S/c1-25-8-14-31(15-9-25)50(47,48)44-24-33(27-10-12-28(13-11-27)38(46)42(6)7)36-37(44)40-22-34(41-36)30-20-26(2)32-23-43(18-16-29(32)21-30)19-17-35(45)49-39(3,4)5/h8-15,20-22,24H,16-19,23H2,1-7H3
InChIKeyXNFBIRHMUUNTNJ-UHFFFAOYSA-N
MW693.87 g/mol
LogP6.41
Rot. Bonds8

About tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate

tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (PubChem CID 171755920) has the molecular formula C39H43N5O5S and a molecular weight of 693.87 g/mol. Its IUPAC name is tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
PubChem CID171755920
Molecular FormulaC39H43N5O5S
Molecular Weight693.87 g/mol
Exact Mass693.30
IUPAC Nametert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C)cc3)c3nc(-c4cc(C)c5c(c4)CCN(CCC(=O)OC(C)(C)C)C5)cnc32)cc1
InChIInChI=1S/C39H43N5O5S/c1-25-8-14-31(15-9-25)50(47,48)44-24-33(27-10-12-28(13-11-27)38(46)42(6)7)36-37(44)40-22-34(41-36)30-20-26(2)32-23-43(18-16-29(32)21-30)19-17-35(45)49-39(3,4)5/h8-15,20-22,24H,16-19,23H2,1-7H3
InChIKeyXNFBIRHMUUNTNJ-UHFFFAOYSA-N
XLogP6.41
TPSA114.70 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate (CID 171755920) is tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C)cc3)c3nc(-c4cc(C)c5c(c4)CCN(CCC(=O)OC(C)(C)C)C5)cnc32)cc1.
What is the InChIKey of tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
The InChIKey is XNFBIRHMUUNTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N5O5S/c1-25-8-14-31(15-9-25)50(47,48)44-24-33(27-10-12-28(13-11-27)38(46)42(6)7)36-37(44)40-22-34(41-36)30-20-26(2)32-23-43(18-16-29(32)21-30)19-17-35(45)49-39(3,4)5/h8-15,20-22,24H,16-19,23H2,1-7H3.
What are the key properties of tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate?
tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate has a molecular weight of 693.87 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[7-[4-(dimethylcarbamoyl)phenyl]-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]-8-methyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoate is sourced from PubChem (CID 171755920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).