N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide

C34H41N7O3 — CID 161423631

About N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide

N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide (PubChem CID 161423631) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide.

Molecular Properties

• Compound Name: N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide
• PubChem CID: 161423631
• Molecular Formula: C34H41N7O3
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.33
• IUPAC Name: N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide
• SMILES: CCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CC(CC(=O)C(CC)Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C34H41N7O3/c1-3-21(17-23-20-38-26-13-7-5-11-24(23)26)28(42)18-22(34(36)44)19-30(43)37-15-9-10-16-41-29(4-2)40-31-32(41)25-12-6-8-14-27(25)39-33(31)35/h5-8,11-14,20-22,38H,3-4,9-10,15-19H2,1-2H3,(H2,35,39)(H2,36,44)(H,37,43)
• InChIKey: VXBIHBLXDBJRHH-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 161.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide?

The IUPAC name of N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide (CID 161423631) is N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide.

What is the SMILES notation for N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide?

The canonical SMILES for N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide is CCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CC(CC(=O)C(CC)Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide?

The InChIKey is VXBIHBLXDBJRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O3/c1-3-21(17-23-20-38-26-13-7-5-11-24(23)26)28(42)18-22(34(36)44)19-30(43)37-15-9-10-16-41-29(4-2)40-31-32(41)25-12-6-8-14-27(25)39-33(31)35/h5-8,11-14,20-22,38H,3-4,9-10,15-19H2,1-2H3,(H2,35,39)(H2,36,44)(H,37,43).

What are the key properties of N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide?

N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide has a molecular weight of 595.75 g/mol, XLogP of 4.83, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-(4-amino-2-ethylimidazo[4,5-c]quinolin-1-yl)butyl]-2-[3-(1H-indol-3-ylmethyl)-2-oxopentyl]butanediamide is sourced from PubChem (CID 161423631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).