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

C41H40N4O5S — CID 122443771

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

[3-[3-(1-adamantylmethoxy)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate (PubChem CID 122443771) has the molecular formula C41H40N4O5S and a molecular weight of 700.86 g/mol. Its IUPAC name is [3-[3-(1-adamantylmethoxy)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[3-(1-adamantylmethoxy)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate
• PubChem CID: 122443771
• Molecular Formula: C41H40N4O5S
• Molecular Weight: 700.86 g/mol
• Exact Mass: 700.27
• IUPAC Name: [3-[3-(1-adamantylmethoxy)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate
• SMILES: Cc1c(OCC23CC4CC(CC(C4)C2)C3)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1OC(=O)O
• InChI: InChI=1S/C41H40N4O5S/c1-24-29(7-5-10-34(24)49-23-41-19-25-16-26(20-41)18-27(17-25)21-41)31-12-13-36(43-38(31)50-40(47)48)45-15-14-28-6-4-8-30(32(28)22-45)37(46)44-39-42-33-9-2-3-11-35(33)51-39/h2-13,25-27H,14-23H2,1H3,(H,47,48)(H,42,44,46)
• InChIKey: JSTMESFJODUAJO-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.86
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [3-[3-(1-adamantylmethoxy)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate (CID 122443771) is [3-[3-(1-adamantylmethoxy)-2-methylphenyl]-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-[3-(1-adamantylmethoxy)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate?

The canonical SMILES for [3-[3-(1-adamantylmethoxy)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate is Cc1c(OCC23CC4CC(CC(C4)C2)C3)cccc1-c1ccc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)nc1OC(=O)O.

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

The InChIKey is JSTMESFJODUAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N4O5S/c1-24-29(7-5-10-34(24)49-23-41-19-25-16-26(20-41)18-27(17-25)21-41)31-12-13-36(43-38(31)50-40(47)48)45-15-14-28-6-4-8-30(32(28)22-45)37(46)44-39-42-33-9-2-3-11-35(33)51-39/h2-13,25-27H,14-23H2,1H3,(H,47,48)(H,42,44,46).

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

[3-[3-(1-adamantylmethoxy)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 700.86 g/mol, XLogP of 9.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-(1-adamantylmethoxy)-2-methylphenyl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 122443771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).