[4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride

C31H28ClN3O7 — CID 11050209

About [4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride

[4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride (PubChem CID 11050209) has the molecular formula C31H28ClN3O7 and a molecular weight of 590.03 g/mol. Its IUPAC name is [4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride.

Molecular Properties

• Compound Name: [4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride
• PubChem CID: 11050209
• Molecular Formula: C31H28ClN3O7
• Molecular Weight: 590.03 g/mol
• Exact Mass: 589.16
• IUPAC Name: [4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride
• SMILES: COc1cc(-c2c(C(=O)O)n(-c3ccc([NH3+])cc3)c(=O)c3cc(OCc4ccccn4)ccc23)cc(OC)c1OC.[Cl-]
• InChI: InChI=1S/C31H27N3O7.ClH/c1-38-25-14-18(15-26(39-2)29(25)40-3)27-23-12-11-22(41-17-20-6-4-5-13-33-20)16-24(23)30(35)34(28(27)31(36)37)21-9-7-19(32)8-10-21;/h4-16H,17,32H2,1-3H3,(H,36,37);1H
• InChIKey: APYDJQMFAXVCGJ-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 136.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.03
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride?

The IUPAC name of [4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride (CID 11050209) is [4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride.

What is the SMILES notation for [4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride?

The canonical SMILES for [4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride is COc1cc(-c2c(C(=O)O)n(-c3ccc([NH3+])cc3)c(=O)c3cc(OCc4ccccn4)ccc23)cc(OC)c1OC.[Cl-].

What is the InChIKey of [4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride?

The InChIKey is APYDJQMFAXVCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O7.ClH/c1-38-25-14-18(15-26(39-2)29(25)40-3)27-23-12-11-22(41-17-20-6-4-5-13-33-20)16-24(23)30(35)34(28(27)31(36)37)21-9-7-19(32)8-10-21;/h4-16H,17,32H2,1-3H3,(H,36,37);1H.

What are the key properties of [4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride?

[4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride has a molecular weight of 590.03 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-carboxy-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinolin-2-yl]phenyl]azanium chloride is sourced from PubChem (CID 11050209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).