6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

C34H33N3O6 — CID 58831981

About 6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide

6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (PubChem CID 58831981) has the molecular formula C34H33N3O6 and a molecular weight of 579.65 g/mol. Its IUPAC name is 6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
• PubChem CID: 58831981
• Molecular Formula: C34H33N3O6
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.24
• IUPAC Name: 6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
• SMILES: COc1cc(-c2cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c3cc(C#CCCO)ccc3n2)cc(OC)c1OC
• InChI: InChI=1S/C34H33N3O6/c1-41-31-16-22(17-32(42-2)33(31)43-3)30-18-27(26-14-21(8-6-7-13-38)11-12-29(26)37-30)34(40)36-24(20-39)15-23-19-35-28-10-5-4-9-25(23)28/h4-5,9-12,14,16-19,24,35,38-39H,7,13,15,20H2,1-3H3,(H,36,40)/t24-/m1/s1
• InChIKey: ZDZONSIVUHZSKM-XMMPIXPASA-N
• XLogP: 4.48
• TPSA: 125.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?

The IUPAC name of 6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide (CID 58831981) is 6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide.

What is the SMILES notation for 6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?

The canonical SMILES for 6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is COc1cc(-c2cc(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c3cc(C#CCCO)ccc3n2)cc(OC)c1OC.

What is the InChIKey of 6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?

The InChIKey is ZDZONSIVUHZSKM-XMMPIXPASA-N. The full InChI is InChI=1S/C34H33N3O6/c1-41-31-16-22(17-32(42-2)33(31)43-3)30-18-27(26-14-21(8-6-7-13-38)11-12-29(26)37-30)34(40)36-24(20-39)15-23-19-35-28-10-5-4-9-25(23)28/h4-5,9-12,14,16-19,24,35,38-39H,7,13,15,20H2,1-3H3,(H,36,40)/t24-/m1/s1.

What are the key properties of 6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide?

6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 579.65 g/mol, XLogP of 4.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 58831981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).