9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid

C33H35N3O6 — CID 169214453

About 9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid

9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid (PubChem CID 169214453) has the molecular formula C33H35N3O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is 9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid.

Molecular Properties

• Compound Name: 9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid
• PubChem CID: 169214453
• Molecular Formula: C33H35N3O6
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.25
• IUPAC Name: 9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid
• SMILES: COC(=O)Cn1cc(NC(=O)c2cccc(-c3cncc4cc(CCCCCCCCC(=O)O)ccc34)c2)ccc1=O
• InChI: InChI=1S/C33H35N3O6/c1-42-32(40)22-36-21-27(14-16-30(36)37)35-33(41)25-11-8-10-24(18-25)29-20-34-19-26-17-23(13-15-28(26)29)9-6-4-2-3-5-7-12-31(38)39/h8,10-11,13-21H,2-7,9,12,22H2,1H3,(H,35,41)(H,38,39)
• InChIKey: PKSCLERHHMYXCA-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 127.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid?

The IUPAC name of 9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid (CID 169214453) is 9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid.

What is the SMILES notation for 9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid?

The canonical SMILES for 9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid is COC(=O)Cn1cc(NC(=O)c2cccc(-c3cncc4cc(CCCCCCCCC(=O)O)ccc34)c2)ccc1=O.

What is the InChIKey of 9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid?

The InChIKey is PKSCLERHHMYXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O6/c1-42-32(40)22-36-21-27(14-16-30(36)37)35-33(41)25-11-8-10-24(18-25)29-20-34-19-26-17-23(13-15-28(26)29)9-6-4-2-3-5-7-12-31(38)39/h8,10-11,13-21H,2-7,9,12,22H2,1H3,(H,35,41)(H,38,39).

What are the key properties of 9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid?

9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid has a molecular weight of 569.66 g/mol, XLogP of 5.85, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-[[1-(2-methoxy-2-oxoethyl)-6-oxo-3-pyridinyl]carbamoyl]phenyl]isoquinolin-7-yl]nonanoic acid is sourced from PubChem (CID 169214453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).