tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C40H39N5O5S — CID 146275039

IUPACtert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(NCc4ccccc4)n3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C40H39N5O5S/c1-27-13-17-32(18-14-27)51(47,48)45-26-33(34-11-8-12-36(43-34)42-24-28-9-6-5-7-10-28)37-35(19-21-41-38(37)45)49-31-16-15-29-20-22-44(25-30(29)23-31)39(46)50-40(2,3)4/h5-19,21,23,26H,20,22,24-25H2,1-4H3,(H,42,43)
InChIKeyNJJXETBOHLQGTJ-UHFFFAOYSA-N
MW701.85 g/mol
LogP8.34
Rot. Bonds8

About tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146275039) has the molecular formula C40H39N5O5S and a molecular weight of 701.85 g/mol. Its IUPAC name is tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146275039
Molecular FormulaC40H39N5O5S
Molecular Weight701.85 g/mol
Exact Mass701.27
IUPAC Nametert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3cccc(NCc4ccccc4)n3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C40H39N5O5S/c1-27-13-17-32(18-14-27)51(47,48)45-26-33(34-11-8-12-36(43-34)42-24-28-9-6-5-7-10-28)37-35(19-21-41-38(37)45)49-31-16-15-29-20-22-44(25-30(29)23-31)39(46)50-40(2,3)4/h5-19,21,23,26H,20,22,24-25H2,1-4H3,(H,42,43)
InChIKeyNJJXETBOHLQGTJ-UHFFFAOYSA-N
XLogP8.34
TPSA115.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.85
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146275039) is tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3cccc(NCc4ccccc4)n3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1.
What is the InChIKey of tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NJJXETBOHLQGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5O5S/c1-27-13-17-32(18-14-27)51(47,48)45-26-33(34-11-8-12-36(43-34)42-24-28-9-6-5-7-10-28)37-35(19-21-41-38(37)45)49-31-16-15-29-20-22-44(25-30(29)23-31)39(46)50-40(2,3)4/h5-19,21,23,26H,20,22,24-25H2,1-4H3,(H,42,43).
What are the key properties of tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 701.85 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[3-[6-(benzylamino)-2-pyridinyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146275039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).