tert-butyl 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

C46H55N7O4S — CID 121396865

About tert-butyl 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate

tert-butyl 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (PubChem CID 121396865) has the molecular formula C46H55N7O4S and a molecular weight of 802.06 g/mol. Its IUPAC name is tert-butyl 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-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-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate
• PubChem CID: 121396865
• Molecular Formula: C46H55N7O4S
• Molecular Weight: 802.06 g/mol
• Exact Mass: 801.40
• IUPAC Name: tert-butyl 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-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)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN)(C3)C2
• InChI: InChI=1S/C46H55N7O4S/c1-29-33(20-48-53(29)28-45-23-43(5)22-44(6,24-45)26-46(25-43,27-45)56-19-17-47)31-14-15-37(50-38(31)40(55)57-42(2,3)4)52-18-16-30-10-9-11-32(34(30)21-52)39(54)51-41-49-35-12-7-8-13-36(35)58-41/h7-15,20H,16-19,21-28,47H2,1-6H3,(H,49,51,54)
• InChIKey: ZCLASJKSPSQIBH-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.06
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-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-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate (CID 121396865) is tert-butyl 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-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-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-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-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-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)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN)(C3)C2.

What is the InChIKey of tert-butyl 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

The InChIKey is ZCLASJKSPSQIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55N7O4S/c1-29-33(20-48-53(29)28-45-23-43(5)22-44(6,24-45)26-46(25-43,27-45)56-19-17-47)31-14-15-37(50-38(31)40(55)57-42(2,3)4)52-18-16-30-10-9-11-32(34(30)21-52)39(54)51-41-49-35-12-7-8-13-36(35)58-41/h7-15,20H,16-19,21-28,47H2,1-6H3,(H,49,51,54).

What are the key properties of tert-butyl 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate?

tert-butyl 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate has a molecular weight of 802.06 g/mol, XLogP of 8.73, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylate is sourced from PubChem (CID 121396865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).