2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide

C19H23N7O4 — CID 122277346

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide (PubChem CID 122277346) has the molecular formula C19H23N7O4 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide
• PubChem CID: 122277346
• Molecular Formula: C19H23N7O4
• Molecular Weight: 413.44 g/mol
• Exact Mass: 413.18
• IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide
• SMILES: Cn1c(=O)c2c(ncn2CC(=O)NCCn2nc3c(cc2=O)CCCC3)n(C)c1=O
• InChI: InChI=1S/C19H23N7O4/c1-23-17-16(18(29)24(2)19(23)30)25(11-21-17)10-14(27)20-7-8-26-15(28)9-12-5-3-4-6-13(12)22-26/h9,11H,3-8,10H2,1-2H3,(H,20,27)
• InChIKey: AGFGNAGPXSUYKD-UHFFFAOYSA-N
• XLogP: -1.31
• TPSA: 125.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.44
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide?

The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide (CID 122277346) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide.

What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide?

The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide is Cn1c(=O)c2c(ncn2CC(=O)NCCn2nc3c(cc2=O)CCCC3)n(C)c1=O.

What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide?

The InChIKey is AGFGNAGPXSUYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O4/c1-23-17-16(18(29)24(2)19(23)30)25(11-21-17)10-14(27)20-7-8-26-15(28)9-12-5-3-4-6-13(12)22-26/h9,11H,3-8,10H2,1-2H3,(H,20,27).

What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide?

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide has a molecular weight of 413.44 g/mol, XLogP of -1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[2-(3-oxo-5,6,7,8-tetrahydrocinnolin-2-yl)ethyl]acetamide is sourced from PubChem (CID 122277346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).