N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide

C33H43N7O7 — CID 135360684

About N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide

N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide (PubChem CID 135360684) has the molecular formula C33H43N7O7 and a molecular weight of 649.75 g/mol. Its IUPAC name is N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide.

Molecular Properties

• Compound Name: N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide
• PubChem CID: 135360684
• Molecular Formula: C33H43N7O7
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.32
• IUPAC Name: N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide
• SMILES: CCOCc1nc2c(N(C)C(=O)CCC(=O)NCCN(C)C(=O)CCCN3C(=O)C=CC3=O)nc3ccccc3c2n1CC(C)(C)O
• InChI: InChI=1S/C33H43N7O7/c1-6-47-20-24-36-30-31(40(24)21-33(2,3)46)22-10-7-8-11-23(22)35-32(30)38(5)27(43)14-13-25(41)34-17-19-37(4)26(42)12-9-18-39-28(44)15-16-29(39)45/h7-8,10-11,15-16,46H,6,9,12-14,17-21H2,1-5H3,(H,34,41)
• InChIKey: ARKQOMMUCGFDQF-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 167.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide?

The IUPAC name of N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide (CID 135360684) is N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide.

What is the SMILES notation for N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide?

The canonical SMILES for N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide is CCOCc1nc2c(N(C)C(=O)CCC(=O)NCCN(C)C(=O)CCCN3C(=O)C=CC3=O)nc3ccccc3c2n1CC(C)(C)O.

What is the InChIKey of N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide?

The InChIKey is ARKQOMMUCGFDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O7/c1-6-47-20-24-36-30-31(40(24)21-33(2,3)46)22-10-7-8-11-23(22)35-32(30)38(5)27(43)14-13-25(41)34-17-19-37(4)26(42)12-9-18-39-28(44)15-16-29(39)45/h7-8,10-11,15-16,46H,6,9,12-14,17-21H2,1-5H3,(H,34,41).

What are the key properties of N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide?

N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide has a molecular weight of 649.75 g/mol, XLogP of 1.91, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide is sourced from PubChem (CID 135360684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).