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

C38H35N7O4S — CID 122443752

About [3-[1-(1-adamantylmethyl)-5-cyanopyrazol-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-cyanopyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate (PubChem CID 122443752) has the molecular formula C38H35N7O4S and a molecular weight of 685.81 g/mol. Its IUPAC name is [3-[1-(1-adamantylmethyl)-5-cyanopyrazol-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-cyanopyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate
• PubChem CID: 122443752
• Molecular Formula: C38H35N7O4S
• Molecular Weight: 685.81 g/mol
• Exact Mass: 685.25
• IUPAC Name: [3-[1-(1-adamantylmethyl)-5-cyanopyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate
• SMILES: N#Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2OC(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C38H35N7O4S/c39-18-31-28(19-40-45(31)21-38-15-22-12-23(16-38)14-24(13-22)17-38)27-8-9-33(42-35(27)49-37(47)48)44-11-10-25-4-3-5-26(29(25)20-44)34(46)43-36-41-30-6-1-2-7-32(30)50-36/h1-9,19,22-24H,10-17,20-21H2,(H,47,48)(H,41,43,46)
• InChIKey: VWNMSUDNBJYRGY-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 146.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.81
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [3-[1-(1-adamantylmethyl)-5-cyanopyrazol-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-cyanopyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate (CID 122443752) is [3-[1-(1-adamantylmethyl)-5-cyanopyrazol-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-cyanopyrazol-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-cyanopyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridinyl] hydrogen carbonate is N#Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2OC(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2.

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

The InChIKey is VWNMSUDNBJYRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N7O4S/c39-18-31-28(19-40-45(31)21-38-15-22-12-23(16-38)14-24(13-22)17-38)27-8-9-33(42-35(27)49-37(47)48)44-11-10-25-4-3-5-26(29(25)20-44)34(46)43-36-41-30-6-1-2-7-32(30)50-36/h1-9,19,22-24H,10-17,20-21H2,(H,47,48)(H,41,43,46).

What are the key properties of [3-[1-(1-adamantylmethyl)-5-cyanopyrazol-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-cyanopyrazol-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 685.81 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-(1-adamantylmethyl)-5-cyanopyrazol-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 122443752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).