8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one

C25H30N2O6 — CID 20570338

IUPAC8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC#CCOc1ccc(OCC(O)CNCCOc2ccc(OC)cc2)c2c1NC(=O)CC2
InChIInChI=1S/C25H30N2O6/c1-3-4-14-32-23-11-10-22(21-9-12-24(29)27-25(21)23)33-17-18(28)16-26-13-15-31-20-7-5-19(30-2)6-8-20/h5-8,10-11,18,26,28H,9,12-17H2,1-2H3,(H,27,29)
InChIKeyXFLKNVUARKZCPD-UHFFFAOYSA-N
MW454.52 g/mol
LogP2.39
Rot. Bonds12

About 8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one

8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 20570338) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is 8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID20570338
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC#CCOc1ccc(OCC(O)CNCCOc2ccc(OC)cc2)c2c1NC(=O)CC2
InChIInChI=1S/C25H30N2O6/c1-3-4-14-32-23-11-10-22(21-9-12-24(29)27-25(21)23)33-17-18(28)16-26-13-15-31-20-7-5-19(30-2)6-8-20/h5-8,10-11,18,26,28H,9,12-17H2,1-2H3,(H,27,29)
InChIKeyXFLKNVUARKZCPD-UHFFFAOYSA-N
XLogP2.39
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

8-but-2-ynoxy-5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570374
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 20570428
5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 54457993
4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide
CID 21326387
4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide
CID 20570412
4-[2-[[2-hydroxy-3-[[8-[(4-methylphenyl)sulfonylamino]-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propyl]amino]ethoxy]benzamide
CID 21326346
8-(2-hydroxyethoxy)-5-[2-hydroxy-3-(prop-2-enylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570433
5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 12925490
5-(3-amino-2-hydroxypropoxy)-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 20570350
1-(but-2-ynylamino)-3-(4-methoxyphenoxy)propan-2-ol
CID 113464600
5-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-hydroxypropoxy]-8-pent-4-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 20570344
5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-8-(2-oxobutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20570364

Frequently Asked Questions

What is the IUPAC name of 8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one (CID 20570338) is 8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one is CC#CCOc1ccc(OCC(O)CNCCOc2ccc(OC)cc2)c2c1NC(=O)CC2.
What is the InChIKey of 8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is XFLKNVUARKZCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-3-4-14-32-23-11-10-22(21-9-12-24(29)27-25(21)23)33-17-18(28)16-26-13-15-31-20-7-5-19(30-2)6-8-20/h5-8,10-11,18,26,28H,9,12-17H2,1-2H3,(H,27,29).
What are the key properties of 8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one?
8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 454.52 g/mol, XLogP of 2.39, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 20570338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).