4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C22H26N2O5 — CID 3347334

IUPAC4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(=O)N2CCCc3ccccc32)c1C
InChIInChI=1S/C22H26N2O5/c1-5-28-22(27)19-13(2)18(14(3)23-19)21(26)29-15(4)20(25)24-12-8-10-16-9-6-7-11-17(16)24/h6-7,9,11,15,23H,5,8,10,12H2,1-4H3
InChIKeyVNRQTKLQMXLSEK-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.33
Rot. Bonds5

About 4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 3347334) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID3347334
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(=O)N2CCCc3ccccc32)c1C
InChIInChI=1S/C22H26N2O5/c1-5-28-22(27)19-13(2)18(14(3)23-19)21(26)29-15(4)20(25)24-12-8-10-16-9-6-7-11-17(16)24/h6-7,9,11,15,23H,5,8,10,12H2,1-4H3
InChIKeyVNRQTKLQMXLSEK-UHFFFAOYSA-N
XLogP3.33
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-O-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278418
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-amino-3-methylbenzoate
CID 18157970
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
2-O-ethyl 4-O-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 9453556
2-O-ethyl 4-O-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 25362864
2-O-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508704
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 41213578
ethyl 2,4-dimethyl-5-(6-methylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 55661138
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 29246800
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-methylphenoxy)propan-1-one
CID 2976581
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18158044
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-[(carbamoylamino)methyl]benzoate
CID 46797055

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 3347334) is 4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)OC(C)C(=O)N2CCCc3ccccc32)c1C.
What is the InChIKey of 4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is VNRQTKLQMXLSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-5-28-22(27)19-13(2)18(14(3)23-19)21(26)29-15(4)20(25)24-12-8-10-16-9-6-7-11-17(16)24/h6-7,9,11,15,23H,5,8,10,12H2,1-4H3.
What are the key properties of 4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 3347334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).