4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid

C31H35N5O6 — CID 22017404

About 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid

4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid (PubChem CID 22017404) has the molecular formula C31H35N5O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid.

Molecular Properties

• Compound Name: 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid
• PubChem CID: 22017404
• Molecular Formula: C31H35N5O6
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.26
• IUPAC Name: 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCNC(=O)c2cc(N3CCc4ccccc4C3)c3ccccc3n2)C(=O)O)CC1
• InChI: InChI=1S/C31H35N5O6/c1-2-42-31(41)35-17-15-34(16-18-35)29(38)24(30(39)40)11-13-32-28(37)26-19-27(23-9-5-6-10-25(23)33-26)36-14-12-21-7-3-4-8-22(21)20-36/h3-10,19,24H,2,11-18,20H2,1H3,(H,32,37)(H,39,40)
• InChIKey: GDHLULMWFWRFOY-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 132.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid?

The IUPAC name of 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid (CID 22017404) is 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid.

What is the SMILES notation for 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid?

The canonical SMILES for 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid is CCOC(=O)N1CCN(C(=O)C(CCNC(=O)c2cc(N3CCc4ccccc4C3)c3ccccc3n2)C(=O)O)CC1.

What is the InChIKey of 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid?

The InChIKey is GDHLULMWFWRFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O6/c1-2-42-31(41)35-17-15-34(16-18-35)29(38)24(30(39)40)11-13-32-28(37)26-19-27(23-9-5-6-10-25(23)33-26)36-14-12-21-7-3-4-8-22(21)20-36/h3-10,19,24H,2,11-18,20H2,1H3,(H,32,37)(H,39,40).

What are the key properties of 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid?

4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid has a molecular weight of 573.65 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinoline-2-carbonyl]amino]-2-(4-ethoxycarbonylpiperazine-1-carbonyl)butanoic acid is sourced from PubChem (CID 22017404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).