2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C34H39FN4O3S — CID 118074363

About 2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 118074363) has the molecular formula C34H39FN4O3S and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

• Compound Name: 2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• PubChem CID: 118074363
• Molecular Formula: C34H39FN4O3S
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.27
• IUPAC Name: 2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
• SMILES: CC(C)(C)c1cnc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCc5ccccc5)cc4F)ccc3C2)cn1
• InChI: InChI=1S/C34H39FN4O3S/c1-34(2,3)33-23-36-28(22-37-33)16-18-39-17-15-26-20-30(13-11-27(26)24-39)43(40,41)38-32-14-12-29(21-31(32)35)42-19-7-10-25-8-5-4-6-9-25/h4-6,8-9,11-14,20-23,38H,7,10,15-19,24H2,1-3H3
• InChIKey: LONNIQAQZZSKKP-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The IUPAC name of 2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 118074363) is 2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

What is the SMILES notation for 2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The canonical SMILES for 2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CC(C)(C)c1cnc(CCN2CCc3cc(S(=O)(=O)Nc4ccc(OCCCc5ccccc5)cc4F)ccc3C2)cn1.

What is the InChIKey of 2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

The InChIKey is LONNIQAQZZSKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN4O3S/c1-34(2,3)33-23-36-28(22-37-33)16-18-39-17-15-26-20-30(13-11-27(26)24-39)43(40,41)38-32-14-12-29(21-31(32)35)42-19-7-10-25-8-5-4-6-9-25/h4-6,8-9,11-14,20-23,38H,7,10,15-19,24H2,1-3H3.

What are the key properties of 2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?

2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 602.78 g/mol, XLogP of 6.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 118074363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).