tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

C44H46N6O3S — CID 89498899

About tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (PubChem CID 89498899) has the molecular formula C44H46N6O3S and a molecular weight of 738.96 g/mol. Its IUPAC name is tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• PubChem CID: 89498899
• Molecular Formula: C44H46N6O3S
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.34
• IUPAC Name: tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cc(C#N)n1CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C44H46N6O3S/c1-26-34(19-31(23-45)50(26)25-44-20-27-16-28(21-44)18-29(17-27)22-44)32-12-13-38(47-39(32)41(52)53-43(2,3)4)49-15-14-30-8-7-9-33(35(30)24-49)40(51)48-42-46-36-10-5-6-11-37(36)54-42/h5-13,19,27-29H,14-18,20-22,24-25H2,1-4H3,(H,46,48,51)
• InChIKey: ZLKLSCKMNURENN-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The IUPAC name of tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 89498899) is tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

What is the SMILES notation for tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cc(C#N)n1CC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The InChIKey is ZLKLSCKMNURENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N6O3S/c1-26-34(19-31(23-45)50(26)25-44-20-27-16-28(21-44)18-29(17-27)22-44)32-12-13-38(47-39(32)41(52)53-43(2,3)4)49-15-14-30-8-7-9-33(35(30)24-49)40(51)48-42-46-36-10-5-6-11-37(36)54-42/h5-13,19,27-29H,14-18,20-22,24-25H2,1-4H3,(H,46,48,51).

What are the key properties of tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate has a molecular weight of 738.96 g/mol, XLogP of 9.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-(1-adamantylmethyl)-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 89498899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).