2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide

C31H30N6O4 — CID 3178316

About 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide

2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide (PubChem CID 3178316) has the molecular formula C31H30N6O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
• PubChem CID: 3178316
• Molecular Formula: C31H30N6O4
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.23
• IUPAC Name: 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide
• SMILES: O=C(NC1CCCCC1)C(c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1
• InChI: InChI=1S/C31H30N6O4/c38-27-15-14-21(17-28(27)39)30(31(41)33-22-9-2-1-3-10-22)37(23-16-20-8-4-5-11-24(20)32-18-23)29(40)19-36-26-13-7-6-12-25(26)34-35-36/h4-8,11-18,22,30,38-39H,1-3,9-10,19H2,(H,33,41)
• InChIKey: NMRPNQDBCYQIOT-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 133.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?

The IUPAC name of 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide (CID 3178316) is 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide.

What is the SMILES notation for 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?

The canonical SMILES for 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide is O=C(NC1CCCCC1)C(c1ccc(O)c(O)c1)N(C(=O)Cn1nnc2ccccc21)c1cnc2ccccc2c1.

What is the InChIKey of 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?

The InChIKey is NMRPNQDBCYQIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O4/c38-27-15-14-21(17-28(27)39)30(31(41)33-22-9-2-1-3-10-22)37(23-16-20-8-4-5-11-24(20)32-18-23)29(40)19-36-26-13-7-6-12-25(26)34-35-36/h4-8,11-18,22,30,38-39H,1-3,9-10,19H2,(H,33,41).

What are the key properties of 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide?

2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide has a molecular weight of 550.62 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(benzotriazol-1-yl)acetyl]-quinolin-3-ylamino]-N-cyclohexyl-2-(3,4-dihydroxyphenyl)acetamide is sourced from PubChem (CID 3178316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).