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

C22H28N4O3 — CID 118660141

IUPAC1-[(2S,3R,4R)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(OC3CCOC3)cc2[C@H](Nc2nccc(C)n2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H28N4O3/c1-13-7-9-23-22(24-13)25-21-14(2)15(3)26(16(4)27)20-6-5-17(11-19(20)21)29-18-8-10-28-12-18/h5-7,9,11,14-15,18,21H,8,10,12H2,1-4H3,(H,23,24,25)/t14-,15-,18?,21+/m0/s1
InChIKeySCLPRIDIIDEEKE-NKLUVGPXSA-N
MW396.49 g/mol
LogP3.50
Rot. Bonds4

About 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

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 (PubChem CID 118660141) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(2S,3R,4R)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118660141
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name1-[(2S,3R,4R)-2,3-dimethyl-4-[(4-methylpyrimidin-2-yl)amino]-6-(oxolan-3-yloxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(OC3CCOC3)cc2[C@H](Nc2nccc(C)n2)[C@@H](C)[C@@H]1C
InChIInChI=1S/C22H28N4O3/c1-13-7-9-23-22(24-13)25-21-14(2)15(3)26(16(4)27)20-6-5-17(11-19(20)21)29-18-8-10-28-12-18/h5-7,9,11,14-15,18,21H,8,10,12H2,1-4H3,(H,23,24,25)/t14-,15-,18?,21+/m0/s1
InChIKeySCLPRIDIIDEEKE-NKLUVGPXSA-N
XLogP3.50
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1c2ccc(OC3CCOC3)cc2[C@H](Nc2nccc(C)n2)[C@@H](C)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is SCLPRIDIIDEEKE-NKLUVGPXSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-13-7-9-23-22(24-13)25-21-14(2)15(3)26(16(4)27)20-6-5-17(11-19(20)21)29-18-8-10-28-12-18/h5-7,9,11,14-15,18,21H,8,10,12H2,1-4H3,(H,23,24,25)/t14-,15-,18?,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 396.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118660141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).