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

C40H39N5O5S — CID 122443805

About [3-[2-(1-adamantylmethoxy)-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-adamantylmethoxy)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate (PubChem CID 122443805) has the molecular formula C40H39N5O5S and a molecular weight of 701.85 g/mol. Its IUPAC name is [3-[2-(1-adamantylmethoxy)-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-adamantylmethoxy)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate
• PubChem CID: 122443805
• Molecular Formula: C40H39N5O5S
• Molecular Weight: 701.85 g/mol
• Exact Mass: 701.27
• IUPAC Name: [3-[2-(1-adamantylmethoxy)-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)ccnc1OCC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C40H39N5O5S/c1-23-28(11-13-41-36(23)49-22-40-18-24-15-25(19-40)17-26(16-24)20-40)30-9-10-34(43-37(30)50-39(47)48)45-14-12-27-5-4-6-29(31(27)21-45)35(46)44-38-42-32-7-2-3-8-33(32)51-38/h2-11,13,24-26H,12,14-22H2,1H3,(H,47,48)(H,42,44,46)
• InChIKey: HBYNUDDDIKAQIK-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 126.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.85
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-adamantylmethoxy)-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-adamantylmethoxy)-3-methyl-4-pyridinyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate (CID 122443805) is [3-[2-(1-adamantylmethoxy)-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-adamantylmethoxy)-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-adamantylmethoxy)-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)ccnc1OCC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of [3-[2-(1-adamantylmethoxy)-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 HBYNUDDDIKAQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N5O5S/c1-23-28(11-13-41-36(23)49-22-40-18-24-15-25(19-40)17-26(16-24)20-40)30-9-10-34(43-37(30)50-39(47)48)45-14-12-27-5-4-6-29(31(27)21-45)35(46)44-38-42-32-7-2-3-8-33(32)51-38/h2-11,13,24-26H,12,14-22H2,1H3,(H,47,48)(H,42,44,46).

What are the key properties of [3-[2-(1-adamantylmethoxy)-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-adamantylmethoxy)-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 701.85 g/mol, XLogP of 8.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(1-adamantylmethoxy)-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 122443805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).