N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

C29H41N7O5 — CID 166502866

About N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide

N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide (PubChem CID 166502866) has the molecular formula C29H41N7O5 and a molecular weight of 567.69 g/mol. Its IUPAC name is N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide.

Molecular Properties

• Compound Name: N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
• PubChem CID: 166502866
• Molecular Formula: C29H41N7O5
• Molecular Weight: 567.69 g/mol
• Exact Mass: 567.32
• IUPAC Name: N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide
• SMILES: CCCn1c(=O)n(CCCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCC4=O)C(=O)C(C)(C)C)nc3)nc21
• InChI: InChI=1S/C29H41N7O5/c1-6-13-35-25-23(26(38)36(28(35)40)17-9-18-41-5)31-24(32-25)20-11-12-21(30-19-20)34(27(39)29(2,3)4)16-8-15-33-14-7-10-22(33)37/h11-12,19H,6-10,13-18H2,1-5H3,(H,31,32)
• InChIKey: WCAZJYQANIBCGB-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 135.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.69
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide?

The IUPAC name of N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide (CID 166502866) is N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide.

What is the SMILES notation for N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide?

The canonical SMILES for N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide is CCCn1c(=O)n(CCCOC)c(=O)c2[nH]c(-c3ccc(N(CCCN4CCCC4=O)C(=O)C(C)(C)C)nc3)nc21.

What is the InChIKey of N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide?

The InChIKey is WCAZJYQANIBCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N7O5/c1-6-13-35-25-23(26(38)36(28(35)40)17-9-18-41-5)31-24(32-25)20-11-12-21(30-19-20)34(27(39)29(2,3)4)16-8-15-33-14-7-10-22(33)37/h11-12,19H,6-10,13-18H2,1-5H3,(H,31,32).

What are the key properties of N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide?

N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide has a molecular weight of 567.69 g/mol, XLogP of 2.79, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(3-methoxypropyl)-2,6-dioxo-3-propyl-7H-purin-8-yl]-2-pyridinyl]-2,2-dimethyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]propanamide is sourced from PubChem (CID 166502866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).