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

C25H27N7O3S — CID 139360871

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

6-[2-(2-aminoethylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide (PubChem CID 139360871) has the molecular formula C25H27N7O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is 6-[2-(2-aminoethylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(2-aminoethylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
• PubChem CID: 139360871
• Molecular Formula: C25H27N7O3S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.19
• IUPAC Name: 6-[2-(2-aminoethylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide
• SMILES: C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3cc(OCC(=O)NCCN)ccc3cn2)c1
• InChI: InChI=1S/C25H27N7O3S/c1-16(36-25-31-29-15-32(25)2)17-4-3-5-20(10-17)30-24(34)22-12-19-11-21(7-6-18(19)13-28-22)35-14-23(33)27-9-8-26/h3-7,10-13,15-16H,8-9,14,26H2,1-2H3,(H,27,33)(H,30,34)/t16-/m0/s1
• InChIKey: XOSALNNIMWJQGJ-INIZCTEOSA-N
• XLogP: 2.92
• TPSA: 137.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[2-(2-aminoethylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide (CID 139360871) is 6-[2-(2-aminoethylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide.

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

The canonical SMILES for 6-[2-(2-aminoethylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc3cc(OCC(=O)NCCN)ccc3cn2)c1.

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

The InChIKey is XOSALNNIMWJQGJ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H27N7O3S/c1-16(36-25-31-29-15-32(25)2)17-4-3-5-20(10-17)30-24(34)22-12-19-11-21(7-6-18(19)13-28-22)35-14-23(33)27-9-8-26/h3-7,10-13,15-16H,8-9,14,26H2,1-2H3,(H,27,33)(H,30,34)/t16-/m0/s1.

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

6-[2-(2-aminoethylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide has a molecular weight of 505.60 g/mol, XLogP of 2.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-aminoethylamino)-2-oxoethoxy]-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 139360871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).