[4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate

C30H35FN2O4S — CID 87227078

About [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate

[4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate (PubChem CID 87227078) has the molecular formula C30H35FN2O4S and a molecular weight of 538.69 g/mol. Its IUPAC name is [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate.

Molecular Properties

• Compound Name: [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate
• PubChem CID: 87227078
• Molecular Formula: C30H35FN2O4S
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.23
• IUPAC Name: [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate
• SMILES: CCCS(=O)(=O)Oc1ccc(-c2ccc3c(c2C(N)c2cc(F)ccc2C)C(C)=CC(C)(C)N3)c(OC)c1
• InChI: InChI=1S/C30H35FN2O4S/c1-7-14-38(34,35)37-21-10-11-22(26(16-21)36-6)23-12-13-25-27(19(3)17-30(4,5)33-25)28(23)29(32)24-15-20(31)9-8-18(24)2/h8-13,15-17,29,33H,7,14,32H2,1-6H3
• InChIKey: AVKTXAXCDUYGEJ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 90.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate?

The IUPAC name of [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate (CID 87227078) is [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate.

What is the SMILES notation for [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate?

The canonical SMILES for [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(-c2ccc3c(c2C(N)c2cc(F)ccc2C)C(C)=CC(C)(C)N3)c(OC)c1.

What is the InChIKey of [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate?

The InChIKey is AVKTXAXCDUYGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O4S/c1-7-14-38(34,35)37-21-10-11-22(26(16-21)36-6)23-12-13-25-27(19(3)17-30(4,5)33-25)28(23)29(32)24-15-20(31)9-8-18(24)2/h8-13,15-17,29,33H,7,14,32H2,1-6H3.

What are the key properties of [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate?

[4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate has a molecular weight of 538.69 g/mol, XLogP of 6.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[amino-(5-fluoro-2-methylphenyl)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] propane-1-sulfonate is sourced from PubChem (CID 87227078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).