N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide

C27H30ClN5O4 — CID 58294728

About N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide

N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide (PubChem CID 58294728) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide
• PubChem CID: 58294728
• Molecular Formula: C27H30ClN5O4
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.20
• IUPAC Name: N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCN(Cc1cccc(OCC(C)=O)c1)C(=O)CCl
• InChI: InChI=1S/C27H30ClN5O4/c1-18(34)17-37-20-7-5-6-19(14-20)16-32(24(35)15-28)11-12-33-23(10-13-36-2)31-25-26(33)21-8-3-4-9-22(21)30-27(25)29/h3-9,14H,10-13,15-17H2,1-2H3,(H2,29,30)
• InChIKey: FHMWUICBIWBPMO-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 112.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide?

The IUPAC name of N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide (CID 58294728) is N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide.

What is the SMILES notation for N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide?

The canonical SMILES for N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide is COCCc1nc2c(N)nc3ccccc3c2n1CCN(Cc1cccc(OCC(C)=O)c1)C(=O)CCl.

What is the InChIKey of N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide?

The InChIKey is FHMWUICBIWBPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-18(34)17-37-20-7-5-6-19(14-20)16-32(24(35)15-28)11-12-33-23(10-13-36-2)31-25-26(33)21-8-3-4-9-22(21)30-27(25)29/h3-9,14H,10-13,15-17H2,1-2H3,(H2,29,30).

What are the key properties of N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide?

N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide has a molecular weight of 524.02 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]ethyl]-2-chloro-N-[[3-(2-oxopropoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 58294728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).