6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide

C24H24N6O3S — CID 139360996

About 6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide

6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide (PubChem CID 139360996) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
• PubChem CID: 139360996
• Molecular Formula: C24H24N6O3S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.16
• IUPAC Name: 6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
• SMILES: CNC(=O)COc1ccc2cnc(C(=O)Nc3cccc([C@@H](C)Sc4nncn4C)c3)cc2c1
• InChI: InChI=1S/C24H24N6O3S/c1-15(34-24-29-27-14-30(24)3)16-5-4-6-19(9-16)28-23(32)21-11-18-10-20(33-13-22(31)25-2)8-7-17(18)12-26-21/h4-12,14-15H,13H2,1-3H3,(H,25,31)(H,28,32)/t15-/m1/s1
• InChIKey: PUFHJPREWLJYMW-OAHLLOKOSA-N
• XLogP: 3.59
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide?

The IUPAC name of 6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide (CID 139360996) is 6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide.

What is the SMILES notation for 6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide?

The canonical SMILES for 6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide is CNC(=O)COc1ccc2cnc(C(=O)Nc3cccc([C@@H](C)Sc4nncn4C)c3)cc2c1.

What is the InChIKey of 6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide?

The InChIKey is PUFHJPREWLJYMW-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-15(34-24-29-27-14-30(24)3)16-5-4-6-19(9-16)28-23(32)21-11-18-10-20(33-13-22(31)25-2)8-7-17(18)12-26-21/h4-12,14-15H,13H2,1-3H3,(H,25,31)(H,28,32)/t15-/m1/s1.

What are the key properties of 6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide?

6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(methylamino)-2-oxoethoxy]-N-[3-[(1R)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 139360996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).