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

C33H34FN5O3 — CID 123185595

IUPAC4-[(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
SMILESCC1(CNC(=O)c2[nH]nc3c2C(/C=C/c2ccc(-c4cccc(F)c4)cn2)C2C(=O)CC4(CCCC4)CC2=N3)COC1
InChIInChI=1S/C33H34FN5O3/c1-32(18-42-19-32)17-36-31(41)29-28-24(10-9-23-8-7-21(16-35-23)20-5-4-6-22(34)13-20)27-25(37-30(28)39-38-29)14-33(15-26(27)40)11-2-3-12-33/h4-10,13,16,24,27H,2-3,11-12,14-15,17-19H2,1H3,(H,36,41)(H,38,39)/b10-9+
InChIKeyUOEQYICZRCJSEM-MDZDMXLPSA-N
MW567.67 g/mol
LogP5.80
Rot. Bonds6

About 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

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 (PubChem CID 123185595) has the molecular formula C33H34FN5O3 and a molecular weight of 567.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID123185595
Molecular FormulaC33H34FN5O3
Molecular Weight567.67 g/mol
Exact Mass567.26
IUPAC Name4-[(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
SMILESCC1(CNC(=O)c2[nH]nc3c2C(/C=C/c2ccc(-c4cccc(F)c4)cn2)C2C(=O)CC4(CCCC4)CC2=N3)COC1
InChIInChI=1S/C33H34FN5O3/c1-32(18-42-19-32)17-36-31(41)29-28-24(10-9-23-8-7-21(16-35-23)20-5-4-6-22(34)13-20)27-25(37-30(28)39-38-29)14-33(15-26(27)40)11-2-3-12-33/h4-10,13,16,24,27H,2-3,11-12,14-15,17-19H2,1H3,(H,36,41)(H,38,39)/b10-9+
InChIKeyUOEQYICZRCJSEM-MDZDMXLPSA-N
XLogP5.80
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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 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
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
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
(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecane-7,11-dione
CID 70641148
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-[(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
(3R,3aS,4S,5R,6S,7aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-(hydroxymethyl)-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 91045628
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-7a-hydroxy-3,5,6-trimethyl-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 143025700
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]quinolin-8-yl]carbamate
CID 59706707
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(CNC(=O)c2[nH]nc3c2C(/C=C/c2ccc(-c4cccc(F)c4)cn2)C2C(=O)CC4(CCCC4)CC2=N3)COC1.
What is the InChIKey of 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?
The InChIKey is UOEQYICZRCJSEM-MDZDMXLPSA-N. The full InChI is InChI=1S/C33H34FN5O3/c1-32(18-42-19-32)17-36-31(41)29-28-24(10-9-23-8-7-21(16-35-23)20-5-4-6-22(34)13-20)27-25(37-30(28)39-38-29)14-33(15-26(27)40)11-2-3-12-33/h4-10,13,16,24,27H,2-3,11-12,14-15,17-19H2,1H3,(H,36,41)(H,38,39)/b10-9+.
What are the key properties of 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?
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 has a molecular weight of 567.67 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123185595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).