3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid

C26H28N4O4 — CID 162430724

About 3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid

3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 162430724) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid
• PubChem CID: 162430724
• Molecular Formula: C26H28N4O4
• Molecular Weight: 460.53 g/mol
• Exact Mass: 460.21
• IUPAC Name: 3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid
• SMILES: COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cnc2n1CC(C(=O)O)NC2
• InChI: InChI=1S/C26H28N4O4/c1-33-23-12-20-18(11-24(23)34-16-17-5-3-2-4-6-17)9-10-27-21(20)8-7-19-13-29-25-14-28-22(26(31)32)15-30(19)25/h2-8,11-13,21-22,27-28H,9-10,14-16H2,1H3,(H,31,32)/b8-7+
• InChIKey: SNYGKBCJDDIJMR-BQYQJAHWSA-N
• XLogP: 2.93
• TPSA: 97.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.53
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid?

The IUPAC name of 3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid (CID 162430724) is 3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid.

What is the SMILES notation for 3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid?

The canonical SMILES for 3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid is COc1cc2c(cc1OCc1ccccc1)CCNC2/C=C/c1cnc2n1CC(C(=O)O)NC2.

What is the InChIKey of 3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid?

The InChIKey is SNYGKBCJDDIJMR-BQYQJAHWSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-33-23-12-20-18(11-24(23)34-16-17-5-3-2-4-6-17)9-10-27-21(20)8-7-19-13-29-25-14-28-22(26(31)32)15-30(19)25/h2-8,11-13,21-22,27-28H,9-10,14-16H2,1H3,(H,31,32)/b8-7+.

What are the key properties of 3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid?

3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 2.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-(7-methoxy-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)ethenyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 162430724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).