N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide

C29H38N2O4S — CID 21337495

About N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide

N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide (PubChem CID 21337495) has the molecular formula C29H38N2O4S and a molecular weight of 510.70 g/mol. Its IUPAC name is N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide
• PubChem CID: 21337495
• Molecular Formula: C29H38N2O4S
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.26
• IUPAC Name: N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide
• SMILES: CC(=O)C1CC2CCCCC2CN1CC(O)C(CSc1ccccc1)NC(=O)c1cccc(O)c1C
• InChI: InChI=1S/C29H38N2O4S/c1-19-24(13-8-14-27(19)33)29(35)30-25(18-36-23-11-4-3-5-12-23)28(34)17-31-16-22-10-7-6-9-21(22)15-26(31)20(2)32/h3-5,8,11-14,21-22,25-26,28,33-34H,6-7,9-10,15-18H2,1-2H3,(H,30,35)
• InChIKey: TUHUJZMUCUHWOE-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.70
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The IUPAC name of N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide (CID 21337495) is N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide.

What is the SMILES notation for N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The canonical SMILES for N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide is CC(=O)C1CC2CCCCC2CN1CC(O)C(CSc1ccccc1)NC(=O)c1cccc(O)c1C.

What is the InChIKey of N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

The InChIKey is TUHUJZMUCUHWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4S/c1-19-24(13-8-14-27(19)33)29(35)30-25(18-36-23-11-4-3-5-12-23)28(34)17-31-16-22-10-7-6-9-21(22)15-26(31)20(2)32/h3-5,8,11-14,21-22,25-26,28,33-34H,6-7,9-10,15-18H2,1-2H3,(H,30,35).

What are the key properties of N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide?

N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide has a molecular weight of 510.70 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-acetyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-hydroxy-1-phenylsulfanylbutan-2-yl]-3-hydroxy-2-methylbenzamide is sourced from PubChem (CID 21337495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).