10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid

C44H47N7O4S — CID 170323635

About 10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid

10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid (PubChem CID 170323635) has the molecular formula C44H47N7O4S and a molecular weight of 769.97 g/mol. Its IUPAC name is 10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid.

Molecular Properties

• Compound Name: 10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid
• PubChem CID: 170323635
• Molecular Formula: C44H47N7O4S
• Molecular Weight: 769.97 g/mol
• Exact Mass: 769.34
• IUPAC Name: 10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCCCCCCCCC(=O)O)cnn1Cc1ccccc1
• InChI: InChI=1S/C44H47N7O4S/c1-30-35(27-46-51(30)28-31-15-8-7-9-16-31)33-22-23-39(48-41(33)43(55)45-25-13-6-4-2-3-5-10-21-40(52)53)50-26-24-32-17-14-18-34(36(32)29-50)42(54)49-44-47-37-19-11-12-20-38(37)56-44/h7-9,11-12,14-20,22-23,27H,2-6,10,13,21,24-26,28-29H2,1H3,(H,45,55)(H,52,53)(H,47,49,54)
• InChIKey: PEFHKGMYZMLYDP-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 142.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.97
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid?

The IUPAC name of 10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid (CID 170323635) is 10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid.

What is the SMILES notation for 10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid?

The canonical SMILES for 10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)NCCCCCCCCCC(=O)O)cnn1Cc1ccccc1.

What is the InChIKey of 10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid?

The InChIKey is PEFHKGMYZMLYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N7O4S/c1-30-35(27-46-51(30)28-31-15-8-7-9-16-31)33-22-23-39(48-41(33)43(55)45-25-13-6-4-2-3-5-10-21-40(52)53)50-26-24-32-17-14-18-34(36(32)29-50)42(54)49-44-47-37-19-11-12-20-38(37)56-44/h7-9,11-12,14-20,22-23,27H,2-6,10,13,21,24-26,28-29H2,1H3,(H,45,55)(H,52,53)(H,47,49,54).

What are the key properties of 10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid?

10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid has a molecular weight of 769.97 g/mol, XLogP of 8.66, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1-benzyl-5-methylpyrazol-4-yl)pyridine-2-carbonyl]amino]decanoic acid is sourced from PubChem (CID 170323635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).