[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate

C37H38N6O5S — CID 122443753

About [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate

[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate (PubChem CID 122443753) has the molecular formula C37H38N6O5S and a molecular weight of 678.82 g/mol. Its IUPAC name is [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate
• PubChem CID: 122443753
• Molecular Formula: C37H38N6O5S
• Molecular Weight: 678.82 g/mol
• Exact Mass: 678.26
• IUPAC Name: [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate
• SMILES: COC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3OC(=O)O)c2C)CCCC2(CC2)C1
• InChI: InChI=1S/C37H38N6O5S/c1-23-27(19-38-43(23)22-37(47-2)15-6-14-36(21-37)16-17-36)26-11-12-31(40-33(26)48-35(45)46)42-18-13-24-7-5-8-25(28(24)20-42)32(44)41-34-39-29-9-3-4-10-30(29)49-34/h3-5,7-12,19H,6,13-18,20-22H2,1-2H3,(H,45,46)(H,39,41,44)
• InChIKey: PGBIHEOBEZKYER-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 131.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.82
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate?

The IUPAC name of [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate (CID 122443753) is [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate.

What is the SMILES notation for [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate?

The canonical SMILES for [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate is COC1(Cn2ncc(-c3ccc(N4CCc5cccc(C(=O)Nc6nc7ccccc7s6)c5C4)nc3OC(=O)O)c2C)CCCC2(CC2)C1.

What is the InChIKey of [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate?

The InChIKey is PGBIHEOBEZKYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N6O5S/c1-23-27(19-38-43(23)22-37(47-2)15-6-14-36(21-37)16-17-36)26-11-12-31(40-33(26)48-35(45)46)42-18-13-24-7-5-8-25(28(24)20-42)32(44)41-34-39-29-9-3-4-10-30(29)49-34/h3-5,7-12,19H,6,13-18,20-22H2,1-2H3,(H,45,46)(H,39,41,44).

What are the key properties of [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate?

[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate has a molecular weight of 678.82 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[(7-methoxyspiro[2.5]octan-7-yl)methyl]-5-methylpyrazol-4-yl]-2-pyridinyl] hydrogen carbonate is sourced from PubChem (CID 122443753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).