2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate

C35H38N6O3S — CID 167519889

About 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate

2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 167519889) has the molecular formula C35H38N6O3S and a molecular weight of 622.80 g/mol. Its IUPAC name is 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate
• PubChem CID: 167519889
• Molecular Formula: C35H38N6O3S
• Molecular Weight: 622.80 g/mol
• Exact Mass: 622.27
• IUPAC Name: 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OCC(C)C)cnn1CC(C)C
• InChI: InChI=1S/C35H38N6O3S/c1-21(2)18-41-23(5)27(17-36-41)25-13-14-31(38-32(25)34(43)44-20-22(3)4)40-16-15-24-9-8-10-26(28(24)19-40)33(42)39-35-37-29-11-6-7-12-30(29)45-35/h6-14,17,21-22H,15-16,18-20H2,1-5H3,(H,37,39,42)
• InChIKey: GRLAGUFLIFZBSD-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.80
LogP ≤ 5	7.15
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-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate?

The IUPAC name of 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate (CID 167519889) is 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]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-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate?

The canonical SMILES for 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OCC(C)C)cnn1CC(C)C.

What is the InChIKey of 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate?

The InChIKey is GRLAGUFLIFZBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O3S/c1-21(2)18-41-23(5)27(17-36-41)25-13-14-31(38-32(25)34(43)44-20-22(3)4)40-16-15-24-9-8-10-26(28(24)19-40)33(42)39-35-37-29-11-6-7-12-30(29)45-35/h6-14,17,21-22H,15-16,18-20H2,1-5H3,(H,37,39,42).

What are the key properties of 2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate?

2-methylpropyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 622.80 g/mol, XLogP of 7.15, 9 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-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 167519889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).