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

C45H49N5O5S2 — CID 141363274

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

tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (PubChem CID 141363274) has the molecular formula C45H49N5O5S2 and a molecular weight of 804.05 g/mol. Its IUPAC name is tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• PubChem CID: 141363274
• Molecular Formula: C45H49N5O5S2
• Molecular Weight: 804.05 g/mol
• Exact Mass: 803.32
• IUPAC Name: tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-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)cccc1S(=O)(=O)N(C)C1C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C45H49N5O5S2/c1-26-32(11-9-15-38(26)57(53,54)49(5)41-30-21-27-20-28(23-30)24-31(41)22-27)33-16-17-39(47-40(33)43(52)55-45(2,3)4)50-19-18-29-10-8-12-34(35(29)25-50)42(51)48-44-46-36-13-6-7-14-37(36)56-44/h6-17,27-28,30-31,41H,18-25H2,1-5H3,(H,46,48,51)
• InChIKey: FHESGYWKCKAMQB-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.05
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 141363274) is tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-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-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The canonical SMILES for tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-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)cccc1S(=O)(=O)N(C)C1C2CC3CC(C2)CC1C3.

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

The InChIKey is FHESGYWKCKAMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N5O5S2/c1-26-32(11-9-15-38(26)57(53,54)49(5)41-30-21-27-20-28(23-30)24-31(41)22-27)33-16-17-39(47-40(33)43(52)55-45(2,3)4)50-19-18-29-10-8-12-34(35(29)25-50)42(51)48-44-46-36-13-6-7-14-37(36)56-44/h6-17,27-28,30-31,41H,18-25H2,1-5H3,(H,46,48,51).

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

tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate has a molecular weight of 804.05 g/mol, XLogP of 8.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-[2-adamantyl(methyl)sulfamoyl]-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 141363274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).