4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione

C29H38N4O5S — CID 68888290

About 4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione

4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione (PubChem CID 68888290) has the molecular formula C29H38N4O5S and a molecular weight of 554.71 g/mol. Its IUPAC name is 4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione
• PubChem CID: 68888290
• Molecular Formula: C29H38N4O5S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.26
• IUPAC Name: 4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione
• SMILES: CC(C)CC(CC(=O)N1CCC2C=CC=CC2C1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1
• InChI: InChI=1S/C29H38N4O5S/c1-20(2)14-24(15-27(35)31-12-9-22-7-3-4-8-23(22)17-31)29(36)32-13-10-25-28(32)26(34)18-33(25)39(37,38)19-21-6-5-11-30-16-21/h3-8,11,16,20,22-25,28H,9-10,12-15,17-19H2,1-2H3
• InChIKey: WJZFFDXGXXSLFJ-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 107.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione?

The IUPAC name of 4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione (CID 68888290) is 4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione.

What is the SMILES notation for 4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione?

The canonical SMILES for 4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione is CC(C)CC(CC(=O)N1CCC2C=CC=CC2C1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)Cc1cccnc1.

What is the InChIKey of 4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione?

The InChIKey is WJZFFDXGXXSLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5S/c1-20(2)14-24(15-27(35)31-12-9-22-7-3-4-8-23(22)17-31)29(36)32-13-10-25-28(32)26(34)18-33(25)39(37,38)19-21-6-5-11-30-16-21/h3-8,11,16,20,22-25,28H,9-10,12-15,17-19H2,1-2H3.

What are the key properties of 4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione?

4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione has a molecular weight of 554.71 g/mol, XLogP of 2.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4,4a,8a-tetrahydro-1H-isoquinolin-2-yl)-2-(2-methylpropyl)-1-[6-oxo-4-(pyridin-3-ylmethylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione is sourced from PubChem (CID 68888290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).