[3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate

C39H37N5O4S2 — CID 122443791

About [3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate

[3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate (PubChem CID 122443791) has the molecular formula C39H37N5O4S2 and a molecular weight of 703.89 g/mol. Its IUPAC name is [3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate
• PubChem CID: 122443791
• Molecular Formula: C39H37N5O4S2
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.23
• IUPAC Name: [3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2OC(=O)O)ccnc1SC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C39H37N5O4S2/c1-22-27(11-13-40-36(22)50-39-18-23-15-24(19-39)17-25(16-23)20-39)29-9-10-33(42-35(29)48-38(46)47)44-14-12-26-5-4-6-28(30(26)21-44)34(45)43-37-41-31-7-2-3-8-32(31)49-37/h2-11,13,23-25H,12,14-21H2,1H3,(H,46,47)(H,41,43,45)
• InChIKey: BZQGWAQWOGVKPT-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 117.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.89
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate?

The IUPAC name of [3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate (CID 122443791) is [3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate.

What is the SMILES notation for [3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate?

The canonical SMILES for [3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2OC(=O)O)ccnc1SC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate?

The InChIKey is BZQGWAQWOGVKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5O4S2/c1-22-27(11-13-40-36(22)50-39-18-23-15-24(19-39)17-25(16-23)20-39)29-9-10-33(42-35(29)48-38(46)47)44-14-12-26-5-4-6-28(30(26)21-44)34(45)43-37-41-31-7-2-3-8-32(31)49-37/h2-11,13,23-25H,12,14-21H2,1H3,(H,46,47)(H,41,43,45).

What are the key properties of [3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate?

[3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 703.89 g/mol, XLogP of 8.99, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(1-adamantylsulfanyl)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 122443791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).