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

C44H45N7O7S4 — CID 161450717

IUPAC2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCS(=O)(=O)c1cc(S(=O)(=O)CC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5nc6cnccc6s5)c4C3)n2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIInChI=1S/C44H45N7O7S4/c1-61(54,55)41-25-33(13-14-37(41)46-31(17-19-50-21-23-58-24-22-50)28-59-32-8-3-2-4-9-32)62(56,57)29-39(52)36-11-6-12-42(47-36)51-20-16-30-7-5-10-34(35(30)27-51)43(53)49-44-48-38-26-45-18-15-40(38)60-44/h2-15,18,25-26,31,46H,16-17,19-24,27-29H2,1H3,(H,48,49,53)/t31-/m1/s1
InChIKeyWAMMPRLUGZPQPK-WJOKGBTCSA-N
MW912.15 g/mol
LogP6.26
Rot. Bonds16

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

2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 161450717) has the molecular formula C44H45N7O7S4 and a molecular weight of 912.15 g/mol. Its IUPAC name is 2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

Compound Name2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
PubChem CID161450717
Molecular FormulaC44H45N7O7S4
Molecular Weight912.15 g/mol
Exact Mass911.23
IUPAC Name2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
SMILESCS(=O)(=O)c1cc(S(=O)(=O)CC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5nc6cnccc6s5)c4C3)n2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1
InChIInChI=1S/C44H45N7O7S4/c1-61(54,55)41-25-33(13-14-37(41)46-31(17-19-50-21-23-58-24-22-50)28-59-32-8-3-2-4-9-32)62(56,57)29-39(52)36-11-6-12-42(47-36)51-20-16-30-7-5-10-34(35(30)27-51)43(53)49-44-48-38-26-45-18-15-40(38)60-44/h2-15,18,25-26,31,46H,16-17,19-24,27-29H2,1H3,(H,48,49,53)/t31-/m1/s1
InChIKeyWAMMPRLUGZPQPK-WJOKGBTCSA-N
XLogP6.26
TPSA180.86 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500912.15
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The IUPAC name of 2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 161450717) is 2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.
What is the SMILES notation for 2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The canonical SMILES for 2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is CS(=O)(=O)c1cc(S(=O)(=O)CC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5nc6cnccc6s5)c4C3)n2)ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1.
What is the InChIKey of 2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
The InChIKey is WAMMPRLUGZPQPK-WJOKGBTCSA-N. The full InChI is InChI=1S/C44H45N7O7S4/c1-61(54,55)41-25-33(13-14-37(41)46-31(17-19-50-21-23-58-24-22-50)28-59-32-8-3-2-4-9-32)62(56,57)29-39(52)36-11-6-12-42(47-36)51-20-16-30-7-5-10-34(35(30)27-51)43(53)49-44-48-38-26-45-18-15-40(38)60-44/h2-15,18,25-26,31,46H,16-17,19-24,27-29H2,1H3,(H,48,49,53)/t31-/m1/s1.
What are the key properties of 2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?
2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 912.15 g/mol, XLogP of 6.26, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[3-methylsulfonyl-4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylacetyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 161450717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).