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

C27H32N2O6 — CID 20570344

IUPAC5-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-hydroxypropoxy]-8-pent-4-ynoxy-3,4-dihydro-1H-quinolin-2-one
SMILESC#CCCCOc1ccc(OCC(O)CNCCc2ccc3c(c2)OCCO3)c2c1NC(=O)CC2
InChIInChI=1S/C27H32N2O6/c1-2-3-4-13-32-24-9-8-22(21-6-10-26(31)29-27(21)24)35-18-20(30)17-28-12-11-19-5-7-23-25(16-19)34-15-14-33-23/h1,5,7-9,16,20,28,30H,3-4,6,10-15,17-18H2,(H,29,31)
InChIKeyBORSMNGBIFKIFL-UHFFFAOYSA-N
MW480.56 g/mol
LogP2.71
Rot. Bonds12

About 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

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 (PubChem CID 20570344) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-hydroxypropoxy]-8-pent-4-ynoxy-3,4-dihydro-1H-quinolin-2-one
PubChem CID20570344
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name5-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-hydroxypropoxy]-8-pent-4-ynoxy-3,4-dihydro-1H-quinolin-2-one
SMILESC#CCCCOc1ccc(OCC(O)CNCCc2ccc3c(c2)OCCO3)c2c1NC(=O)CC2
InChIInChI=1S/C27H32N2O6/c1-2-3-4-13-32-24-9-8-22(21-6-10-26(31)29-27(21)24)35-18-20(30)17-28-12-11-19-5-7-23-25(16-19)34-15-14-33-23/h1,5,7-9,16,20,28,30H,3-4,6,10-15,17-18H2,(H,29,31)
InChIKeyBORSMNGBIFKIFL-UHFFFAOYSA-N
XLogP2.71
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 52.71
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'}

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Related Compounds

N-[5-[3-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2-methylpropanamide
CID 21326372
4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide
CID 20570412
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 20570428
8-but-2-ynoxy-5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570374
5-[3-[4-(4-bromophenoxy)butylamino]-2-hydroxypropoxy]-8-(2-hydroxyethoxy)-3,4-dihydro-1H-quinolin-2-one
CID 54457993
8-(2-hydroxyethoxy)-5-[2-hydroxy-3-(prop-2-enylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570433
bis[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-[[8-(2-methoxyethoxy)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]propan-2-yl] (Z)-but-2-enedioate
CID 88771503
8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570338
ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride
CID 21326405
5-(3-amino-2-hydroxypropoxy)-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 20570350
5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 12925490
4-[2-[[3-[[8-(carbamoylamino)-2-oxo-3,4-dihydro-1H-quinolin-5-yl]oxy]-2-hydroxypropyl]amino]ethoxy]benzamide
CID 21326387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCCCOc1ccc(OCC(O)CNCCc2ccc3c(c2)OCCO3)c2c1NC(=O)CC2.
What is the InChIKey of 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?
The InChIKey is BORSMNGBIFKIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-2-3-4-13-32-24-9-8-22(21-6-10-26(31)29-27(21)24)35-18-20(30)17-28-12-11-19-5-7-23-25(16-19)34-15-14-33-23/h1,5,7-9,16,20,28,30H,3-4,6,10-15,17-18H2,(H,29,31).
What are the key properties of 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?
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 has a molecular weight of 480.56 g/mol, XLogP of 2.71, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20570344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).