2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile

C24H24N8O2 — CID 126755471

About 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile

2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile (PubChem CID 126755471) has the molecular formula C24H24N8O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile
• PubChem CID: 126755471
• Molecular Formula: C24H24N8O2
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.20
• IUPAC Name: 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile
• SMILES: C=Cn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3cc1C#N)c(=O)n2C
• InChI: InChI=1S/C24H24N8O2/c1-3-31-20-21(28-23(31)30-10-6-8-17(26)13-30)29(2)24(34)32(22(20)33)14-19-16(12-25)11-15-7-4-5-9-18(15)27-19/h3-5,7,9,11,17H,1,6,8,10,13-14,26H2,2H3/t17-/m1/s1
• InChIKey: AHNKNXNXSZDZMC-QGZVFWFLSA-N
• XLogP: 1.39
• TPSA: 127.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile?

The IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile (CID 126755471) is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile.

What is the SMILES notation for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile?

The canonical SMILES for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile is C=Cn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc3ccccc3cc1C#N)c(=O)n2C.

What is the InChIKey of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile?

The InChIKey is AHNKNXNXSZDZMC-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H24N8O2/c1-3-31-20-21(28-23(31)30-10-6-8-17(26)13-30)29(2)24(34)32(22(20)33)14-19-16(12-25)11-15-7-4-5-9-18(15)27-19/h3-5,7,9,11,17H,1,6,8,10,13-14,26H2,2H3/t17-/m1/s1.

What are the key properties of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile?

2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile has a molecular weight of 456.51 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-ethenyl-3-methyl-2,6-dioxopurin-1-yl]methyl]quinoline-3-carbonitrile is sourced from PubChem (CID 126755471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).