ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate

C20H24N4O3 — CID 133394515

IUPACethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)c(C)ccc2c1NCC(O)c1cnn(C)c1
InChIInChI=1S/C20H24N4O3/c1-5-27-20(26)16-9-21-18-13(3)12(2)6-7-15(18)19(16)22-10-17(25)14-8-23-24(4)11-14/h6-9,11,17,25H,5,10H2,1-4H3,(H,21,22)
InChIKeyDMZFCZPDYNLCFX-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.91
Rot. Bonds6

About ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate

ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate (PubChem CID 133394515) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate
PubChem CID133394515
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Nameethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2c(C)c(C)ccc2c1NCC(O)c1cnn(C)c1
InChIInChI=1S/C20H24N4O3/c1-5-27-20(26)16-9-21-18-13(3)12(2)6-7-15(18)19(16)22-10-17(25)14-8-23-24(4)11-14/h6-9,11,17,25H,5,10H2,1-4H3,(H,21,22)
InChIKeyDMZFCZPDYNLCFX-UHFFFAOYSA-N
XLogP2.91
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate (CID 133394515) is ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate is CCOC(=O)c1cnc2c(C)c(C)ccc2c1NCC(O)c1cnn(C)c1.
What is the InChIKey of ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate?
The InChIKey is DMZFCZPDYNLCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-5-27-20(26)16-9-21-18-13(3)12(2)6-7-15(18)19(16)22-10-17(25)14-8-23-24(4)11-14/h6-9,11,17,25H,5,10H2,1-4H3,(H,21,22).
What are the key properties of ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate?
ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate has a molecular weight of 368.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]amino]-7,8-dimethylquinoline-3-carboxylate is sourced from PubChem (CID 133394515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).