4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide

C36H50N4O5S — CID 87618434

About 4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide

4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide (PubChem CID 87618434) has the molecular formula C36H50N4O5S and a molecular weight of 650.89 g/mol. Its IUPAC name is 4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide
• PubChem CID: 87618434
• Molecular Formula: C36H50N4O5S
• Molecular Weight: 650.89 g/mol
• Exact Mass: 650.35
• IUPAC Name: 4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide
• SMILES: COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCn3c(CN4CCCC4)ccc3C2c2ccccc2)CC(C)C)c(C)c1C
• InChI: InChI=1S/C36H50N4O5S/c1-26(2)23-38(46(42,43)36-27(3)22-33(44-6)28(4)29(36)5)20-21-45-25-34(41)40-19-18-39-31(24-37-16-10-11-17-37)14-15-32(39)35(40)30-12-8-7-9-13-30/h7-9,12-15,22,26,35H,10-11,16-21,23-25H2,1-6H3
• InChIKey: STYZABVVLRZAEV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 84.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.89
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide?

The IUPAC name of 4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide (CID 87618434) is 4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide.

What is the SMILES notation for 4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide?

The canonical SMILES for 4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)N2CCn3c(CN4CCCC4)ccc3C2c2ccccc2)CC(C)C)c(C)c1C.

What is the InChIKey of 4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide?

The InChIKey is STYZABVVLRZAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N4O5S/c1-26(2)23-38(46(42,43)36-27(3)22-33(44-6)28(4)29(36)5)20-21-45-25-34(41)40-19-18-39-31(24-37-16-10-11-17-37)14-15-32(39)35(40)30-12-8-7-9-13-30/h7-9,12-15,22,26,35H,10-11,16-21,23-25H2,1-6H3.

What are the key properties of 4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide?

4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide has a molecular weight of 650.89 g/mol, XLogP of 5.31, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-2,3,6-trimethyl-N-(2-methylpropyl)-N-[2-[2-oxo-2-[1-phenyl-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethoxy]ethyl]benzenesulfonamide is sourced from PubChem (CID 87618434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).