4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione

C33H27N3O6 — CID 158647341

About 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione

4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione (PubChem CID 158647341) has the molecular formula C33H27N3O6 and a molecular weight of 561.59 g/mol. Its IUPAC name is 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione.

Molecular Properties

• Compound Name: 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione
• PubChem CID: 158647341
• Molecular Formula: C33H27N3O6
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.19
• IUPAC Name: 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)c4c5c(cn(-c6ccccc6)c4=O)C(=O)CCC5)nc3)c2cc1OC
• InChI: InChI=1S/C33H27N3O6/c1-40-30-16-24-26(17-31(30)41-2)34-14-13-29(24)42-22-12-11-20(35-18-22)15-28(38)32-23-9-6-10-27(37)25(23)19-36(33(32)39)21-7-4-3-5-8-21/h3-5,7-8,11-14,16-19H,6,9-10,15H2,1-2H3
• InChIKey: IBCZIAWMKHLBDI-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 109.61 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione?

The IUPAC name of 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione (CID 158647341) is 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione.

What is the SMILES notation for 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione?

The canonical SMILES for 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione is COc1cc2nccc(Oc3ccc(CC(=O)c4c5c(cn(-c6ccccc6)c4=O)C(=O)CCC5)nc3)c2cc1OC.

What is the InChIKey of 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione?

The InChIKey is IBCZIAWMKHLBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O6/c1-40-30-16-24-26(17-31(30)41-2)34-14-13-29(24)42-22-12-11-20(35-18-22)15-28(38)32-23-9-6-10-27(37)25(23)19-36(33(32)39)21-7-4-3-5-8-21/h3-5,7-8,11-14,16-19H,6,9-10,15H2,1-2H3.

What are the key properties of 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione?

4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione has a molecular weight of 561.59 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-2-phenyl-6,7-dihydro-5H-isoquinoline-3,8-dione is sourced from PubChem (CID 158647341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).