ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate

C27H30N8O4 — CID 70327498

About ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate

ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate (PubChem CID 70327498) has the molecular formula C27H30N8O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate
• PubChem CID: 70327498
• Molecular Formula: C27H30N8O4
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.24
• IUPAC Name: ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate
• SMILES: CCOC(=O)Cn1c(=O)n(Cc2ncc(C#N)c3ccccc23)c(=O)c2c1nc(N1CCCC(N)C1)n2CC
• InChI: InChI=1S/C27H30N8O4/c1-3-33-23-24(31-26(33)32-11-7-8-18(29)14-32)34(16-22(36)39-4-2)27(38)35(25(23)37)15-21-20-10-6-5-9-19(20)17(12-28)13-30-21/h5-6,9-10,13,18H,3-4,7-8,11,14-16,29H2,1-2H3
• InChIKey: BNMUTXNYCVULKP-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 154.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate?

The IUPAC name of ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate (CID 70327498) is ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate.

What is the SMILES notation for ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate?

The canonical SMILES for ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate is CCOC(=O)Cn1c(=O)n(Cc2ncc(C#N)c3ccccc23)c(=O)c2c1nc(N1CCCC(N)C1)n2CC.

What is the InChIKey of ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate?

The InChIKey is BNMUTXNYCVULKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O4/c1-3-33-23-24(31-26(33)32-11-7-8-18(29)14-32)34(16-22(36)39-4-2)27(38)35(25(23)37)15-21-20-10-6-5-9-19(20)17(12-28)13-30-21/h5-6,9-10,13,18H,3-4,7-8,11,14-16,29H2,1-2H3.

What are the key properties of ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate?

ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate has a molecular weight of 530.59 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[8-(3-aminopiperidin-1-yl)-1-[(4-cyanoisoquinolin-1-yl)methyl]-7-ethyl-2,6-dioxopurin-3-yl]acetate is sourced from PubChem (CID 70327498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).