prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate

C28H33N7O4 — CID 89204890

About prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate

prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate (PubChem CID 89204890) has the molecular formula C28H33N7O4 and a molecular weight of 531.62 g/mol. Its IUPAC name is prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate.

Molecular Properties

• Compound Name: prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate
• PubChem CID: 89204890
• Molecular Formula: C28H33N7O4
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.26
• IUPAC Name: prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate
• SMILES: C=CCOC(=O)Cn1c(=O)n(Cc2nc(C)cc3ccccc23)c(=O)c2c1nc(N1CCCC(N)C1)n2CC
• InChI: InChI=1S/C28H33N7O4/c1-4-13-39-23(36)17-34-25-24(33(5-2)27(31-25)32-12-8-10-20(29)15-32)26(37)35(28(34)38)16-22-21-11-7-6-9-19(21)14-18(3)30-22/h4,6-7,9,11,14,20H,1,5,8,10,12-13,15-17,29H2,2-3H3
• InChIKey: JUPQZNQWVYTZFF-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 130.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate?

The IUPAC name of prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate (CID 89204890) is prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate.

What is the SMILES notation for prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate?

The canonical SMILES for prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate is C=CCOC(=O)Cn1c(=O)n(Cc2nc(C)cc3ccccc23)c(=O)c2c1nc(N1CCCC(N)C1)n2CC.

What is the InChIKey of prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate?

The InChIKey is JUPQZNQWVYTZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O4/c1-4-13-39-23(36)17-34-25-24(33(5-2)27(31-25)32-12-8-10-20(29)15-32)26(37)35(28(34)38)16-22-21-11-7-6-9-19(21)14-18(3)30-22/h4,6-7,9,11,14,20H,1,5,8,10,12-13,15-17,29H2,2-3H3.

What are the key properties of prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate?

prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate has a molecular weight of 531.62 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 2-[8-(3-aminopiperidin-1-yl)-7-ethyl-1-[(3-methylisoquinolin-1-yl)methyl]-2,6-dioxopurin-3-yl]acetate is sourced from PubChem (CID 89204890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).