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

C39H38N10O6S3 — CID 90000449

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

2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (PubChem CID 90000449) has the molecular formula C39H38N10O6S3 and a molecular weight of 839.00 g/mol. Its IUPAC name is 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide.

Molecular Properties

• Compound Name: 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• PubChem CID: 90000449
• Molecular Formula: C39H38N10O6S3
• Molecular Weight: 839.00 g/mol
• Exact Mass: 838.21
• IUPAC Name: 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ncc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5nc6cnccc6s5)c4C3)n2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C39H38N10O6S3/c1-47(2)18-16-26(24-56-27-9-4-3-5-10-27)42-36-33(49(52)53)20-28(21-41-36)58(54,55)46-38(51)31-12-7-13-35(43-31)48-19-15-25-8-6-11-29(30(25)23-48)37(50)45-39-44-32-22-40-17-14-34(32)57-39/h3-14,17,20-22,26H,15-16,18-19,23-24H2,1-2H3,(H,41,42)(H,46,51)(H,44,45,50)/t26-/m1/s1
• InChIKey: IFIBBEUKNBUGNV-AREMUKBSSA-N
• XLogP: 5.85
• TPSA: 205.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.00
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonylcarbamoyl]-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-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide (CID 90000449) is 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonylcarbamoyl]-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-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonylcarbamoyl]-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-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is CN(C)CC[C@H](CSc1ccccc1)Nc1ncc(S(=O)(=O)NC(=O)c2cccc(N3CCc4cccc(C(=O)Nc5nc6cnccc6s5)c4C3)n2)cc1[N+](=O)[O-].

What is the InChIKey of 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

The InChIKey is IFIBBEUKNBUGNV-AREMUKBSSA-N. The full InChI is InChI=1S/C39H38N10O6S3/c1-47(2)18-16-26(24-56-27-9-4-3-5-10-27)42-36-33(49(52)53)20-28(21-41-36)58(54,55)46-38(51)31-12-7-13-35(43-31)48-19-15-25-8-6-11-29(30(25)23-48)37(50)45-39-44-32-22-40-17-14-34(32)57-39/h3-14,17,20-22,26H,15-16,18-19,23-24H2,1-2H3,(H,41,42)(H,46,51)(H,44,45,50)/t26-/m1/s1.

What are the key properties of 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide?

2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide has a molecular weight of 839.00 g/mol, XLogP of 5.85, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[6-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-5-nitro-3-pyridinyl]sulfonylcarbamoyl]-2-pyridinyl]-N-([1,3]thiazolo[4,5-c]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-8-carboxamide is sourced from PubChem (CID 90000449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).