tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate

C41H42N8O3S — CID 89498170

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 89498170) has the molecular formula C41H42N8O3S and a molecular weight of 726.91 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate
• PubChem CID: 89498170
• Molecular Formula: C41H42N8O3S
• Molecular Weight: 726.91 g/mol
• Exact Mass: 726.31
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate
• SMILES: Cc1nn(Cc2cccc(N3CCCC3)n2)cc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H42N8O3S/c1-26-31(25-49(46-26)23-28-12-10-16-35(42-28)47-20-7-8-21-47)29-17-18-36(44-37(29)39(51)52-41(2,3)4)48-22-19-27-11-9-13-30(32(27)24-48)38(50)45-40-43-33-14-5-6-15-34(33)53-40/h5-6,9-18,25H,7-8,19-24H2,1-4H3,(H,43,45,50)
• InChIKey: INILHFGOXRXWSL-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	726.91
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate (CID 89498170) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate is Cc1nn(Cc2cccc(N3CCCC3)n2)cc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C.

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

The InChIKey is INILHFGOXRXWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N8O3S/c1-26-31(25-49(46-26)23-28-12-10-16-35(42-28)47-20-7-8-21-47)29-17-18-36(44-37(29)39(51)52-41(2,3)4)48-22-19-27-11-9-13-30(32(27)24-48)38(50)45-40-43-33-14-5-6-15-34(33)53-40/h5-6,9-18,25H,7-8,19-24H2,1-4H3,(H,43,45,50).

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 726.91 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-methyl-1-[(6-pyrrolidin-1-yl-2-pyridinyl)methyl]pyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89498170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).