1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone

C22H27N3O4 — CID 123512242

IUPAC1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(OC3CCOC3)cc2C(Oc2nccc(C)n2)C(C)C1C
InChIInChI=1S/C22H27N3O4/c1-13-7-9-23-22(24-13)29-21-14(2)15(3)25(16(4)26)20-6-5-17(11-19(20)21)28-18-8-10-27-12-18/h5-7,9,11,14-15,18,21H,8,10,12H2,1-4H3
InChIKeyVRUXMGKEQROZSY-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.46
Rot. Bonds4

About 1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 123512242) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID123512242
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(OC3CCOC3)cc2C(Oc2nccc(C)n2)C(C)C1C
InChIInChI=1S/C22H27N3O4/c1-13-7-9-23-22(24-13)29-21-14(2)15(3)25(16(4)26)20-6-5-17(11-19(20)21)28-18-8-10-27-12-18/h5-7,9,11,14-15,18,21H,8,10,12H2,1-4H3
InChIKeyVRUXMGKEQROZSY-UHFFFAOYSA-N
XLogP3.46
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S,3R,4R)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118660141
1-[(3R,4R)-4-amino-2-cyclopropyl-3-methyl-6-(oxan-4-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 130199627
1-[5-(oxolan-3-yloxy)-2-pyridinyl]ethanone
CID 83119185
4-(oxolan-3-yloxy)pyridine-2-carboxylic acid
CID 63556832
7-[2-methyl-4-[(3R)-oxolan-3-yl]oxyphenyl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 145330332
(5-methyl-1,2-oxazol-3-yl)-[(8S)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124893711
(5-methyl-1,2-oxazol-3-yl)-[(8R)-8-(4-methylpyrimidin-2-yl)oxy-5-oxa-2-azaspiro[3.5]nonan-2-yl]methanone
CID 124893710
ethyl 4-[6-[(3S)-oxolan-3-yl]oxy-1,3-benzoxazol-2-yl]pyridine-2-carboxylate
CID 156640518
(3R)-3-(4-fluoro-3-methylphenoxy)oxolane
CID 170235553
2-[(3S)-oxolan-3-yl]oxy-4-propan-2-ylpyrimidine
CID 130436955
N-methyl-4-[(3R)-oxolan-3-yl]oxypyridin-2-amine
CID 178043736
6-methyl-2-(oxolan-3-yloxy)pyrimidine-4-carbonitrile
CID 107545937

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 123512242) is 1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(OC3CCOC3)cc2C(Oc2nccc(C)n2)C(C)C1C.
What is the InChIKey of 1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is VRUXMGKEQROZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13-7-9-23-22(24-13)29-21-14(2)15(3)25(16(4)26)20-6-5-17(11-19(20)21)28-18-8-10-27-12-18/h5-7,9,11,14-15,18,21H,8,10,12H2,1-4H3.
What are the key properties of 1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 397.48 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dimethyl-4-(4-methylpyrimidin-2-yl)oxy-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 123512242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).