tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(cyclohexylmethoxy)-2-methylphenyl]pyridine-2-carboxylate

C41H44N4O4S — CID 89498035

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(cyclohexylmethoxy)-2-methylphenyl]pyridine-2-carboxylate

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(cyclohexylmethoxy)-2-methylphenyl]pyridine-2-carboxylate (PubChem CID 89498035) has the molecular formula C41H44N4O4S and a molecular weight of 688.89 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(cyclohexylmethoxy)-2-methylphenyl]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-(cyclohexylmethoxy)-2-methylphenyl]pyridine-2-carboxylate
• PubChem CID: 89498035
• Molecular Formula: C41H44N4O4S
• Molecular Weight: 688.89 g/mol
• Exact Mass: 688.31
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(cyclohexylmethoxy)-2-methylphenyl]pyridine-2-carboxylate
• SMILES: Cc1c(OCC2CCCCC2)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1C(=O)OC(C)(C)C
• InChI: InChI=1S/C41H44N4O4S/c1-26-29(15-11-18-34(26)48-25-27-12-6-5-7-13-27)30-20-21-36(43-37(30)39(47)49-41(2,3)4)45-23-22-28-14-10-16-31(32(28)24-45)38(46)44-40-42-33-17-8-9-19-35(33)50-40/h8-11,14-21,27H,5-7,12-13,22-25H2,1-4H3,(H,42,44,46)
• InChIKey: ZAHMNDNPGIXXFF-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 93.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.89
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(cyclohexylmethoxy)-2-methylphenyl]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-(cyclohexylmethoxy)-2-methylphenyl]pyridine-2-carboxylate (CID 89498035) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(cyclohexylmethoxy)-2-methylphenyl]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-(cyclohexylmethoxy)-2-methylphenyl]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-(cyclohexylmethoxy)-2-methylphenyl]pyridine-2-carboxylate is Cc1c(OCC2CCCCC2)cccc1-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-(cyclohexylmethoxy)-2-methylphenyl]pyridine-2-carboxylate?

The InChIKey is ZAHMNDNPGIXXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N4O4S/c1-26-29(15-11-18-34(26)48-25-27-12-6-5-7-13-27)30-20-21-36(43-37(30)39(47)49-41(2,3)4)45-23-22-28-14-10-16-31(32(28)24-45)38(46)44-40-42-33-17-8-9-19-35(33)50-40/h8-11,14-21,27H,5-7,12-13,22-25H2,1-4H3,(H,42,44,46).

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-(cyclohexylmethoxy)-2-methylphenyl]pyridine-2-carboxylate has a molecular weight of 688.89 g/mol, XLogP of 9.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-(cyclohexylmethoxy)-2-methylphenyl]pyridine-2-carboxylate is sourced from PubChem (CID 89498035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).