tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C40H40N6O5S — CID 146275029

IUPACtert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(NCc4ccc(C)cn4)c3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C40H40N6O5S/c1-26-7-12-33(13-8-26)52(48,49)46-25-34(29-14-17-41-36(21-29)44-23-31-10-6-27(2)22-43-31)37-35(15-18-42-38(37)46)50-32-11-9-28-16-19-45(24-30(28)20-32)39(47)51-40(3,4)5/h6-15,17-18,20-22,25H,16,19,23-24H2,1-5H3,(H,41,44)
InChIKeyFGTIGTPLWDDPST-UHFFFAOYSA-N
MW716.86 g/mol
LogP8.04
Rot. Bonds8

About tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 146275029) has the molecular formula C40H40N6O5S and a molecular weight of 716.86 g/mol. Its IUPAC name is tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID146275029
Molecular FormulaC40H40N6O5S
Molecular Weight716.86 g/mol
Exact Mass716.28
IUPAC Nametert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccnc(NCc4ccc(C)cn4)c3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1
InChIInChI=1S/C40H40N6O5S/c1-26-7-12-33(13-8-26)52(48,49)46-25-34(29-14-17-41-36(21-29)44-23-31-10-6-27(2)22-43-31)37-35(15-18-42-38(37)46)50-32-11-9-28-16-19-45(24-30(28)20-32)39(47)51-40(3,4)5/h6-15,17-18,20-22,25H,16,19,23-24H2,1-5H3,(H,41,44)
InChIKeyFGTIGTPLWDDPST-UHFFFAOYSA-N
XLogP8.04
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[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-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 146275029) is tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(NCc4ccc(C)cn4)c3)c3c(Oc4ccc5c(c4)CN(C(=O)OC(C)(C)C)CC5)ccnc32)cc1.
What is the InChIKey of tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is FGTIGTPLWDDPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N6O5S/c1-26-7-12-33(13-8-26)52(48,49)46-25-34(29-14-17-41-36(21-29)44-23-31-10-6-27(2)22-43-31)37-35(15-18-42-38(37)46)50-32-11-9-28-16-19-45(24-30(28)20-32)39(47)51-40(3,4)5/h6-15,17-18,20-22,25H,16,19,23-24H2,1-5H3,(H,41,44).
What are the key properties of tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 716.86 g/mol, XLogP of 8.04, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[1-(4-methylphenyl)sulfonyl-3-[2-[(5-methyl-2-pyridinyl)methylamino]-4-pyridinyl]pyrrolo[2,3-b]pyridin-4-yl]oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 146275029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).