3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide

C29H48N4O3S — CID 143632265

About 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide

3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide (PubChem CID 143632265) has the molecular formula C29H48N4O3S and a molecular weight of 532.80 g/mol. Its IUPAC name is 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide
• PubChem CID: 143632265
• Molecular Formula: C29H48N4O3S
• Molecular Weight: 532.80 g/mol
• Exact Mass: 532.34
• IUPAC Name: 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide
• SMILES: COc1cc(C)c(S(=O)N(C)CCC(=O)NC2CCC3CN(CCC4CCN(C)C4)CCC3C2)c(C)c1
• InChI: InChI=1S/C29H48N4O3S/c1-21-16-27(36-5)17-22(2)29(21)37(35)32(4)13-11-28(34)30-26-7-6-25-20-33(15-10-24(25)18-26)14-9-23-8-12-31(3)19-23/h16-17,23-26H,6-15,18-20H2,1-5H3,(H,30,34)
• InChIKey: WTQGUBIPINZARD-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.80
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide?

The IUPAC name of 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide (CID 143632265) is 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide.

What is the SMILES notation for 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide?

The canonical SMILES for 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide is COc1cc(C)c(S(=O)N(C)CCC(=O)NC2CCC3CN(CCC4CCN(C)C4)CCC3C2)c(C)c1.

What is the InChIKey of 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide?

The InChIKey is WTQGUBIPINZARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O3S/c1-21-16-27(36-5)17-22(2)29(21)37(35)32(4)13-11-28(34)30-26-7-6-25-20-33(15-10-24(25)18-26)14-9-23-8-12-31(3)19-23/h16-17,23-26H,6-15,18-20H2,1-5H3,(H,30,34).

What are the key properties of 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide?

3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide has a molecular weight of 532.80 g/mol, XLogP of 3.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxy-2,6-dimethylphenyl)sulfinyl-methylamino]-N-[2-[2-(1-methylpyrrolidin-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-yl]propanamide is sourced from PubChem (CID 143632265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).