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

C27H34N2O6 — CID 20570428

IUPAC5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
SMILESCCC#CCOc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)c2c1NC(=O)CC2
InChIInChI=1S/C27H34N2O6/c1-4-5-6-15-34-24-11-10-22(21-8-12-26(31)29-27(21)24)35-18-20(30)17-28-14-13-19-7-9-23(32-2)25(16-19)33-3/h7,9-11,16,20,28,30H,4,8,12-15,17-18H2,1-3H3,(H,29,31)
InChIKeyCRXWHBCQSOJFGS-UHFFFAOYSA-N
MW482.58 g/mol
LogP2.95
Rot. Bonds12

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

5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one (PubChem CID 20570428) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
PubChem CID20570428
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
SMILESCCC#CCOc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)c2c1NC(=O)CC2
InChIInChI=1S/C27H34N2O6/c1-4-5-6-15-34-24-11-10-22(21-8-12-26(31)29-27(21)24)35-18-20(30)17-28-14-13-19-7-9-23(32-2)25(16-19)33-3/h7,9-11,16,20,28,30H,4,8,12-15,17-18H2,1-3H3,(H,29,31)
InChIKeyCRXWHBCQSOJFGS-UHFFFAOYSA-N
XLogP2.95
TPSA98.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 52.95
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

8-but-2-ynoxy-5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570374
4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide
CID 20570412
ethyl N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]carbamate;hydrochloride
CID 21326405
8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570338
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
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-1-ethyl-8-prop-1-ynoxy-3,4-dihydroquinolin-2-one
CID 70576617
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-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-(5-methylhex-2-ynoxy)-1H-quinolin-2-one
CID 20570436
N-[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-7-yl]cyclohexanecarboxamide
CID 21326302
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
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-1-methyl-8-prop-2-enoxy-3,4-dihydroquinolin-2-one
CID 70581346
5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 20561362

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one (CID 20570428) is 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one is CCC#CCOc1ccc(OCC(O)CNCCc2ccc(OC)c(OC)c2)c2c1NC(=O)CC2.
What is the InChIKey of 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is CRXWHBCQSOJFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-4-5-6-15-34-24-11-10-22(21-8-12-26(31)29-27(21)24)35-18-20(30)17-28-14-13-19-7-9-23(32-2)25(16-19)33-3/h7,9-11,16,20,28,30H,4,8,12-15,17-18H2,1-3H3,(H,29,31).
What are the key properties of 5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one?
5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-8-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 482.58 g/mol, XLogP of 2.95, 12 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-pent-2-ynoxy-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 20570428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).