5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one

C29H36N2O6 — CID 20570436

About 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one

5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one (PubChem CID 20570436) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one
• PubChem CID: 20570436
• Molecular Formula: C29H36N2O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one
• SMILES: COc1ccc(CCNCC(O)COc2ccc(OCC#CCC(C)C)c3[nH]c(=O)ccc23)cc1OC
• InChI: InChI=1S/C29H36N2O6/c1-20(2)7-5-6-16-36-26-12-11-24(23-9-13-28(33)31-29(23)26)37-19-22(32)18-30-15-14-21-8-10-25(34-3)27(17-21)35-4/h8-13,17,20,22,30,32H,7,14-16,18-19H2,1-4H3,(H,31,33)
• InChIKey: QXFRGGSXUZLIDQ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 102.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one?

The IUPAC name of 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one (CID 20570436) is 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one.

What is the SMILES notation for 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one?

The canonical SMILES for 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one is COc1ccc(CCNCC(O)COc2ccc(OCC#CCC(C)C)c3[nH]c(=O)ccc23)cc1OC.

What is the InChIKey of 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one?

The InChIKey is QXFRGGSXUZLIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-20(2)7-5-6-16-36-26-12-11-24(23-9-13-28(33)31-29(23)26)37-19-22(32)18-30-15-14-21-8-10-25(34-3)27(17-21)35-4/h8-13,17,20,22,30,32H,7,14-16,18-19H2,1-4H3,(H,31,33).

What are the key properties of 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one?

5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one has a molecular weight of 508.62 g/mol, XLogP of 3.55, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one is sourced from PubChem (CID 20570436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).