4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid

C36H30N6O3S — CID 135285684

About 4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid

4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid (PubChem CID 135285684) has the molecular formula C36H30N6O3S and a molecular weight of 626.74 g/mol. Its IUPAC name is 4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid
• PubChem CID: 135285684
• Molecular Formula: C36H30N6O3S
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.21
• IUPAC Name: 4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid
• SMILES: Cc1nccc(-c2c(Nc3ccccc3)cc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C
• InChI: InChI=1S/C36H30N6O3S/c1-21-22(2)37-17-15-25(21)32-29(38-24-10-4-3-5-11-24)19-31(40-33(32)35(44)45)42-18-16-23-9-8-12-26(27(23)20-42)34(43)41-36-39-28-13-6-7-14-30(28)46-36/h3-15,17,19H,16,18,20H2,1-2H3,(H,38,40)(H,44,45)(H,39,41,43)
• InChIKey: CKAJJOOUYYBCAI-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid?

The IUPAC name of 4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid (CID 135285684) is 4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid.

What is the SMILES notation for 4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid?

The canonical SMILES for 4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid is Cc1nccc(-c2c(Nc3ccccc3)cc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c1C.

What is the InChIKey of 4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid?

The InChIKey is CKAJJOOUYYBCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N6O3S/c1-21-22(2)37-17-15-25(21)32-29(38-24-10-4-3-5-11-24)19-31(40-33(32)35(44)45)42-18-16-23-9-8-12-26(27(23)20-42)34(43)41-36-39-28-13-6-7-14-30(28)46-36/h3-15,17,19H,16,18,20H2,1-2H3,(H,38,40)(H,44,45)(H,39,41,43).

What are the key properties of 4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid?

4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid has a molecular weight of 626.74 g/mol, XLogP of 7.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-anilino-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,3-dimethyl-4-pyridinyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 135285684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).