ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate

C15H19N3O3 — CID 104552290

IUPACethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1N(C)C(C)CO
InChIInChI=1S/C15H19N3O3/c1-4-21-15(20)13-14(18(3)10(2)9-19)11-7-5-6-8-12(11)16-17-13/h5-8,10,19H,4,9H2,1-3H3
InChIKeySEXQHJZBYJRHDK-UHFFFAOYSA-N
MW289.34 g/mol
LogP1.62
Rot. Bonds5

About ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate

ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate (PubChem CID 104552290) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate
PubChem CID104552290
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate
SMILESCCOC(=O)c1nnc2ccccc2c1N(C)C(C)CO
InChIInChI=1S/C15H19N3O3/c1-4-21-15(20)13-14(18(3)10(2)9-19)11-7-5-6-8-12(11)16-17-13/h5-8,10,19H,4,9H2,1-3H3
InChIKeySEXQHJZBYJRHDK-UHFFFAOYSA-N
XLogP1.62
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate?
The IUPAC name of ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate (CID 104552290) is ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate?
The canonical SMILES for ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate is CCOC(=O)c1nnc2ccccc2c1N(C)C(C)CO.
What is the InChIKey of ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate?
The InChIKey is SEXQHJZBYJRHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-21-15(20)13-14(18(3)10(2)9-19)11-7-5-6-8-12(11)16-17-13/h5-8,10,19H,4,9H2,1-3H3.
What are the key properties of ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate?
ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-hydroxypropan-2-yl(methyl)amino]cinnoline-3-carboxylate is sourced from PubChem (CID 104552290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).