2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate

C32H34N4O5S — CID 167520060

About 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate

2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate (PubChem CID 167520060) has the molecular formula C32H34N4O5S and a molecular weight of 586.71 g/mol. Its IUPAC name is 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate
• PubChem CID: 167520060
• Molecular Formula: C32H34N4O5S
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.22
• IUPAC Name: 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate
• SMILES: CCOC(=O)CCc1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OCC(C)C
• InChI: InChI=1S/C32H34N4O5S/c1-4-40-28(37)15-13-22-12-14-27(34-29(22)31(39)41-19-20(2)3)36-17-16-21-8-7-9-23(24(21)18-36)30(38)35-32-33-25-10-5-6-11-26(25)42-32/h5-12,14,20H,4,13,15-19H2,1-3H3,(H,33,35,38)
• InChIKey: MRNPSAUCDLMSFA-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate?

The IUPAC name of 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate (CID 167520060) is 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate.

What is the SMILES notation for 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate?

The canonical SMILES for 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate is CCOC(=O)CCc1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OCC(C)C.

What is the InChIKey of 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate?

The InChIKey is MRNPSAUCDLMSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5S/c1-4-40-28(37)15-13-22-12-14-27(34-29(22)31(39)41-19-20(2)3)36-17-16-21-8-7-9-23(24(21)18-36)30(38)35-32-33-25-10-5-6-11-26(25)42-32/h5-12,14,20H,4,13,15-19H2,1-3H3,(H,33,35,38).

What are the key properties of 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate?

2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate has a molecular weight of 586.71 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-ethoxy-3-oxopropyl)pyridine-2-carboxylate is sourced from PubChem (CID 167520060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).