[3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate

C37H35ClN6O4S — CID 122443781

About [3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate

[3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate (PubChem CID 122443781) has the molecular formula C37H35ClN6O4S and a molecular weight of 695.25 g/mol. Its IUPAC name is [3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate
• PubChem CID: 122443781
• Molecular Formula: C37H35ClN6O4S
• Molecular Weight: 695.25 g/mol
• Exact Mass: 694.21
• IUPAC Name: [3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate
• SMILES: O=C(O)Oc1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(CC23CC4CC(CC(C4)C2)C3)c1Cl
• InChI: InChI=1S/C37H35ClN6O4S/c38-32-27(18-39-44(32)20-37-15-21-12-22(16-37)14-23(13-21)17-37)26-8-9-31(41-34(26)48-36(46)47)43-11-10-24-4-3-5-25(28(24)19-43)33(45)42-35-40-29-6-1-2-7-30(29)49-35/h1-9,18,21-23H,10-17,19-20H2,(H,46,47)(H,40,42,45)
• InChIKey: GOPQMZRRAFXVKA-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.25
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate?

The IUPAC name of [3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate (CID 122443781) is [3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-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-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate?

The canonical SMILES for [3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate is O=C(O)Oc1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)ccc1-c1cnn(CC23CC4CC(CC(C4)C2)C3)c1Cl.

What is the InChIKey of [3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate?

The InChIKey is GOPQMZRRAFXVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35ClN6O4S/c38-32-27(18-39-44(32)20-37-15-21-12-22(16-37)14-23(13-21)17-37)26-8-9-31(41-34(26)48-36(46)47)43-11-10-24-4-3-5-25(28(24)19-43)33(45)42-35-40-29-6-1-2-7-30(29)49-35/h1-9,18,21-23H,10-17,19-20H2,(H,46,47)(H,40,42,45).

What are the key properties of [3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate?

[3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 695.25 g/mol, XLogP of 8.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-(1-adamantylmethyl)-5-chloropyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 122443781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).