3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

C42H49N7O5S — CID 145098143

About 3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid

3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (PubChem CID 145098143) has the molecular formula C42H49N7O5S and a molecular weight of 763.97 g/mol. Its IUPAC name is 3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 145098143
• Molecular Formula: C42H49N7O5S
• Molecular Weight: 763.97 g/mol
• Exact Mass: 763.35
• IUPAC Name: 3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid
• SMILES: CCC1(C)CC2(C)CC(C)(Cn3ncc(-c4ccc(N5CCc6c(O)ccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)CC(ON)(C1)C2
• InChI: InChI=1S/C42H49N7O5S/c1-6-39(3)19-40(4)20-41(5,23-42(21-39,22-40)54-43)24-49-25(2)29(17-44-49)27-12-14-34(46-35(27)37(52)53)48-16-15-26-30(18-48)28(11-13-32(26)50)36(51)47-38-45-31-9-7-8-10-33(31)55-38/h7-14,17,50H,6,15-16,18-24,43H2,1-5H3,(H,52,53)(H,45,47,51)
• InChIKey: NTJPLXMDBQDMBO-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 168.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.97
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid (CID 145098143) is 3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is CCC1(C)CC2(C)CC(C)(Cn3ncc(-c4ccc(N5CCc6c(O)ccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)CC(ON)(C1)C2.

What is the InChIKey of 3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

The InChIKey is NTJPLXMDBQDMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49N7O5S/c1-6-39(3)19-40(4)20-41(5,23-42(21-39,22-40)54-43)24-49-25(2)29(17-44-49)27-12-14-34(46-35(27)37(52)53)48-16-15-26-30(18-48)28(11-13-32(26)50)36(51)47-38-45-31-9-7-8-10-33(31)55-38/h7-14,17,50H,6,15-16,18-24,43H2,1-5H3,(H,52,53)(H,45,47,51).

What are the key properties of 3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid?

3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid has a molecular weight of 763.97 g/mol, XLogP of 8.12, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1-aminooxy-7-ethyl-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl)methyl]-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 145098143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).