5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one

C23H30N2O7 — CID 20561362

IUPAC5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(OCC(C)NCC(O)COc2ccc(O)c3c2CCC(=O)N3)cc1OC
InChIInChI=1S/C23H30N2O7/c1-14(12-31-16-4-7-20(29-2)21(10-16)30-3)24-11-15(26)13-32-19-8-6-18(27)23-17(19)5-9-22(28)25-23/h4,6-8,10,14-15,24,26-27H,5,9,11-13H2,1-3H3,(H,25,28)
InChIKeyLJOWDARFTYVNQW-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.09
Rot. Bonds11

About 5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one

5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one (PubChem CID 20561362) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is 5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one
PubChem CID20561362
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc(OCC(C)NCC(O)COc2ccc(O)c3c2CCC(=O)N3)cc1OC
InChIInChI=1S/C23H30N2O7/c1-14(12-31-16-4-7-20(29-2)21(10-16)30-3)24-11-15(26)13-32-19-8-6-18(27)23-17(19)5-9-22(28)25-23/h4,6-8,10,14-15,24,26-27H,5,9,11-13H2,1-3H3,(H,25,28)
InChIKeyLJOWDARFTYVNQW-UHFFFAOYSA-N
XLogP2.09
TPSA118.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-8-(2-oxobutoxy)-3,4-dihydro-1H-quinolin-2-one
CID 20570364
5-[3-[ethyl(phenoxy)amino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one
CID 54396009
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
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
ethane;5-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 143124186
8-but-2-ynoxy-5-[2-hydroxy-3-[2-(4-methoxyphenoxy)ethylamino]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 20570338
4-[2-hydroxy-3-[1-(3-methoxyphenoxy)propan-2-ylamino]propoxy]phenol
CID 70552130
ethyl N-[1-[2-hydroxy-3-[(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-5-yl)oxy]propyl]piperidin-4-yl]carbamate
CID 19913744
5-[3-(benzhydrylamino)-2-hydroxypropoxy]-8-prop-2-ynoxy-3,4-dihydro-1H-quinolin-2-one
CID 12925490
N-[5-[3-(tert-butylamino)-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]-2,2,2-trifluoroacetamide
CID 21326315

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one (CID 20561362) is 5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one is COc1ccc(OCC(C)NCC(O)COc2ccc(O)c3c2CCC(=O)N3)cc1OC.
What is the InChIKey of 5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is LJOWDARFTYVNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-14(12-31-16-4-7-20(29-2)21(10-16)30-3)24-11-15(26)13-32-19-8-6-18(27)23-17(19)5-9-22(28)25-23/h4,6-8,10,14-15,24,26-27H,5,9,11-13H2,1-3H3,(H,25,28).
What are the key properties of 5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one?
5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 446.50 g/mol, XLogP of 2.09, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[1-(3,4-dimethoxyphenoxy)propan-2-ylamino]-2-hydroxypropoxy]-8-hydroxy-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 20561362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).