4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid

C28H37N3O6S — CID 166712814

About 4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid

4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 166712814) has the molecular formula C28H37N3O6S and a molecular weight of 543.69 g/mol. Its IUPAC name is 4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
• PubChem CID: 166712814
• Molecular Formula: C28H37N3O6S
• Molecular Weight: 543.69 g/mol
• Exact Mass: 543.24
• IUPAC Name: 4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCc2ccc(Oc3ccnc4c3c(C(=O)O)cn4COCCS(C)(C)C)cc2C1
• InChI: InChI=1S/C28H37N3O6S/c1-28(2,3)37-27(34)30-12-10-19-7-8-21(15-20(19)16-30)36-23-9-11-29-25-24(23)22(26(32)33)17-31(25)18-35-13-14-38(4,5)6/h7-9,11,15,17H,10,12-14,16,18H2,1-6H3,(H,32,33)
• InChIKey: GVQMQUZVJOVDKR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 103.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.69
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
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-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?

The IUPAC name of 4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 166712814) is 4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?

The canonical SMILES for 4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCc2ccc(Oc3ccnc4c3c(C(=O)O)cn4COCCS(C)(C)C)cc2C1.

What is the InChIKey of 4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?

The InChIKey is GVQMQUZVJOVDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O6S/c1-28(2,3)37-27(34)30-12-10-19-7-8-21(15-20(19)16-30)36-23-9-11-29-25-24(23)22(26(32)33)17-31(25)18-35-13-14-38(4,5)6/h7-9,11,15,17H,10,12-14,16,18H2,1-6H3,(H,32,33).

What are the key properties of 4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid?

4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 543.69 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[2-(trimethyl-λ4-sulfanyl)ethoxymethyl]pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 166712814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).