2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

C43H44N8O7S4 — CID 73296247

IUPAC2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5nc6ccncc6s5)c4C3)n2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIInChI=1S/C43H44N8O7S4/c1-61(54,55)39-25-32(13-14-36(39)45-30(17-19-50-21-23-58-24-22-50)28-59-31-8-3-2-4-9-31)62(56,57)49-42(53)37-11-6-12-40(46-37)51-20-16-29-7-5-10-33(34(29)27-51)41(52)48-43-47-35-15-18-44-26-38(35)60-43/h2-15,18,25-26,30,45H,16-17,19-24,27-28H2,1H3,(H,49,53)(H,47,48,52)/t30-/m1/s1
InChIKeyDKQUFUCWKWORLI-SSEXGKCCSA-N
MW913.14 g/mol
LogP5.72
Rot. Bonds15

About 2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide

2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 73296247) has the molecular formula C43H44N8O7S4 and a molecular weight of 913.14 g/mol. Its IUPAC name is 2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound Name2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID73296247
Molecular FormulaC43H44N8O7S4
Molecular Weight913.14 g/mol
Exact Mass912.22
IUPAC Name2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5nc6ccncc6s5)c4C3)n2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIInChI=1S/C43H44N8O7S4/c1-61(54,55)39-25-32(13-14-36(39)45-30(17-19-50-21-23-58-24-22-50)28-59-31-8-3-2-4-9-31)62(56,57)49-42(53)37-11-6-12-40(46-37)51-20-16-29-7-5-10-33(34(29)27-51)41(52)48-43-47-35-15-18-44-26-38(35)60-43/h2-15,18,25-26,30,45H,16-17,19-24,27-28H2,1H3,(H,49,53)(H,47,48,52)/t30-/m1/s1
InChIKeyDKQUFUCWKWORLI-SSEXGKCCSA-N
XLogP5.72
TPSA192.89 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.14
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze 2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of 2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 73296247) is 2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for 2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for 2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is CS(=O)(=O)c1cc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5nc6ccncc6s5)c4C3)n2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1.
What is the InChIKey of 2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is DKQUFUCWKWORLI-SSEXGKCCSA-N. The full InChI is InChI=1S/C43H44N8O7S4/c1-61(54,55)39-25-32(13-14-36(39)45-30(17-19-50-21-23-58-24-22-50)28-59-31-8-3-2-4-9-31)62(56,57)49-42(53)37-11-6-12-40(46-37)51-20-16-29-7-5-10-33(34(29)27-51)41(52)48-43-47-35-15-18-44-26-38(35)60-43/h2-15,18,25-26,30,45H,16-17,19-24,27-28H2,1H3,(H,49,53)(H,47,48,52)/t30-/m1/s1.
What are the key properties of 2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 913.14 g/mol, XLogP of 5.72, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[5,4-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 73296247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).