ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate

C28H27FN4O3 — CID 123144480

IUPACethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1C(/C=C/c1ccc(-c3cccc(F)c3)cn1)C1C(=O)CC(C)(C)CC1=N2
InChIInChI=1S/C28H27FN4O3/c1-4-36-27(35)25-24-20(23-21(31-26(24)33-32-25)13-28(2,3)14-22(23)34)11-10-19-9-8-17(15-30-19)16-6-5-7-18(29)12-16/h5-12,15,20,23H,4,13-14H2,1-3H3,(H,32,33)/b11-10+
InChIKeyCEAQPBOYMQHNOT-ZHACJKMWSA-N
MW486.55 g/mol
LogP5.68
Rot. Bonds5

About ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate

ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate (PubChem CID 123144480) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate
PubChem CID123144480
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Nameethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate
SMILESCCOC(=O)c1[nH]nc2c1C(/C=C/c1ccc(-c3cccc(F)c3)cn1)C1C(=O)CC(C)(C)CC1=N2
InChIInChI=1S/C28H27FN4O3/c1-4-36-27(35)25-24-20(23-21(31-26(24)33-32-25)13-28(2,3)14-22(23)34)11-10-19-9-8-17(15-30-19)16-6-5-7-18(29)12-16/h5-12,15,20,23H,4,13-14H2,1-3H3,(H,32,33)/b11-10+
InChIKeyCEAQPBOYMQHNOT-ZHACJKMWSA-N
XLogP5.68
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.55
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate with MolForge

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Related Compounds

N-(cyclopropylmethyl)-4-[(E)-2-[5-(3,4-difluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxamide
CID 123764673
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-N-[(3-methyloxetan-3-yl)methyl]-5-oxospiro[4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-7,1'-cyclopentane]-3-carboxamide
CID 123185595
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-N-[[1-(hydroxymethyl)cyclobutyl]methyl]-5-oxospiro[4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-3-carboxamide
CID 123142499
ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-oxo-5,5a,6,7,8,9,9a,10-octahydro-2H-benzo[g]isoquinolin-7-yl]carbamate
CID 59706689
ethyl N-[(4aR,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydro-1H-benzo[f]indazol-6-yl]carbamate
CID 59706678
ethyl N-[(5S,5aR,8R,9aS)-5-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate
CID 91489826
ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-8-yl]carbamate
CID 59706707
ethyl N-[(5S,5aR,8S,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]cinnolin-8-yl]carbamate
CID 146030773
ethyl N-[(4aS,6S,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1,2,3]benzoxadiazol-6-yl]carbamate
CID 146030704
ethyl N-[(5S,5aR,8R,9aS)-5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinazolin-8-yl]carbamate
CID 59706828
ethyl N-[(4aS,6R,8aR,9S)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][2,1,3]benzoxadiazol-6-yl]carbamate
CID 59706664
ethyl N-[(4S,4aR,7R,8aS)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-4,4a,5,6,7,8,8a,9-octahydrobenzo[f][1]benzofuran-7-yl]carbamate
CID 59706784

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate (CID 123144480) is ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate is CCOC(=O)c1[nH]nc2c1C(/C=C/c1ccc(-c3cccc(F)c3)cn1)C1C(=O)CC(C)(C)CC1=N2.
What is the InChIKey of ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate?
The InChIKey is CEAQPBOYMQHNOT-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-4-36-27(35)25-24-20(23-21(31-26(24)33-32-25)13-28(2,3)14-22(23)34)11-10-19-9-8-17(15-30-19)16-6-5-7-18(29)12-16/h5-12,15,20,23H,4,13-14H2,1-3H3,(H,32,33)/b11-10+.
What are the key properties of ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate?
ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate has a molecular weight of 486.55 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7,7-dimethyl-5-oxo-4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-3-carboxylate is sourced from PubChem (CID 123144480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).