2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide

C27H35N7O5 — CID 66753742

About 2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide

2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide (PubChem CID 66753742) has the molecular formula C27H35N7O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is 2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide
• PubChem CID: 66753742
• Molecular Formula: C27H35N7O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.27
• IUPAC Name: 2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide
• SMILES: CNC(=O)COc1ccccc1C(=O)Cn1c(=O)c2c(nc(N3CCC[C@H](N)C3)n2CC=C(C)C)n(C)c1=O
• InChI: InChI=1S/C27H35N7O5/c1-17(2)11-13-33-23-24(30-26(33)32-12-7-8-18(28)14-32)31(4)27(38)34(25(23)37)15-20(35)19-9-5-6-10-21(19)39-16-22(36)29-3/h5-6,9-11,18H,7-8,12-16,28H2,1-4H3,(H,29,36)/t18-/m0/s1
• InChIKey: WEJFHFNAOOOWHT-SFHVURJKSA-N
• XLogP: 0.80
• TPSA: 146.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
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 2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide?

The IUPAC name of 2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide (CID 66753742) is 2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide.

What is the SMILES notation for 2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide?

The canonical SMILES for 2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide is CNC(=O)COc1ccccc1C(=O)Cn1c(=O)c2c(nc(N3CCC[C@H](N)C3)n2CC=C(C)C)n(C)c1=O.

What is the InChIKey of 2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide?

The InChIKey is WEJFHFNAOOOWHT-SFHVURJKSA-N. The full InChI is InChI=1S/C27H35N7O5/c1-17(2)11-13-33-23-24(30-26(33)32-12-7-8-18(28)14-32)31(4)27(38)34(25(23)37)15-20(35)19-9-5-6-10-21(19)39-16-22(36)29-3/h5-6,9-11,18H,7-8,12-16,28H2,1-4H3,(H,29,36)/t18-/m0/s1.

What are the key properties of 2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide?

2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide has a molecular weight of 537.62 g/mol, XLogP of 0.80, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide is sourced from PubChem (CID 66753742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).