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

C45H48N6O3S — CID 89498638

About tert-butyl 3-[1-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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 89498638) has the molecular formula C45H48N6O3S and a molecular weight of 752.99 g/mol. Its IUPAC name is tert-butyl 3-[1-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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: 89498638
• Molecular Formula: C45H48N6O3S
• Molecular Weight: 752.99 g/mol
• Exact Mass: 752.35
• IUPAC Name: tert-butyl 3-[1-[2-(1-adamantyl)ethyl]-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)n1CCC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C45H48N6O3S/c1-27-35(21-32(25-46)51(27)17-15-45-22-28-18-29(23-45)20-30(19-28)24-45)33-12-13-39(48-40(33)42(53)54-44(2,3)4)50-16-14-31-8-7-9-34(36(31)26-50)41(52)49-43-47-37-10-5-6-11-38(37)55-43/h5-13,21,28-30H,14-20,22-24,26H2,1-4H3,(H,47,49,52)
• InChIKey: LXHURTZNQBIEFS-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 113.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.99
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-5-cyano-2-methylpyrrol-3-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 89498638) is tert-butyl 3-[1-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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)n1CCC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of tert-butyl 3-[1-[2-(1-adamantyl)ethyl]-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 LXHURTZNQBIEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N6O3S/c1-27-35(21-32(25-46)51(27)17-15-45-22-28-18-29(23-45)20-30(19-28)24-45)33-12-13-39(48-40(33)42(53)54-44(2,3)4)50-16-14-31-8-7-9-34(36(31)26-50)41(52)49-43-47-37-10-5-6-11-38(37)55-43/h5-13,21,28-30H,14-20,22-24,26H2,1-4H3,(H,47,49,52).

What are the key properties of tert-butyl 3-[1-[2-(1-adamantyl)ethyl]-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-[2-(1-adamantyl)ethyl]-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 752.99 g/mol, XLogP of 9.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[2-(1-adamantyl)ethyl]-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 89498638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).