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

C33H34FN5O3 — CID 123142499

IUPAC4-[(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
SMILESO=C(NCC1(CO)CCC1)c1[nH]nc2c1C(/C=C/c1ccc(-c3cccc(F)c3)cn1)C1C(=O)CC3(CCC3)CC1=N2
InChIInChI=1S/C33H34FN5O3/c34-22-5-1-4-20(14-22)21-6-7-23(35-17-21)8-9-24-27-25(15-32(10-2-11-32)16-26(27)41)37-30-28(24)29(38-39-30)31(42)36-18-33(19-40)12-3-13-33/h1,4-9,14,17,24,27,40H,2-3,10-13,15-16,18-19H2,(H,36,42)(H,38,39)/b9-8+
InChIKeyVXZXGZXEFCGWTN-CMDGGOBGSA-N
MW567.67 g/mol
LogP5.54
Rot. Bonds7

About 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

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 (PubChem CID 123142499) 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-[[1-(hydroxymethyl)cyclobutyl]methyl]-5-oxospiro[4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-3-carboxamide.

Molecular Properties

Compound Name4-[(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
PubChem CID123142499
Molecular FormulaC33H34FN5O3
Molecular Weight567.67 g/mol
Exact Mass567.26
IUPAC Name4-[(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
SMILESO=C(NCC1(CO)CCC1)c1[nH]nc2c1C(/C=C/c1ccc(-c3cccc(F)c3)cn1)C1C(=O)CC3(CCC3)CC1=N2
InChIInChI=1S/C33H34FN5O3/c34-22-5-1-4-20(14-22)21-6-7-23(35-17-21)8-9-24-27-25(15-32(10-2-11-32)16-26(27)41)37-30-28(24)29(38-39-30)31(42)36-18-33(19-40)12-3-13-33/h1,4-9,14,17,24,27,40H,2-3,10-13,15-16,18-19H2,(H,36,42)(H,38,39)/b9-8+
InChIKeyVXZXGZXEFCGWTN-CMDGGOBGSA-N
XLogP5.54
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
(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
N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-5,5a,6,7,8,9,9a,10-octahydro-2H-benzo[g]isoquinolin-7-yl]formamide
CID 87202516
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
(1S,2S,3R,4S,6S,9R)-2-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-11-hydroxy-3,4,9-trimethyl-8-oxatricyclo[4.3.3.01,6]dodecan-7-one
CID 71161869
1-(3-fluorophenyl)-3-[[1-(hydroxymethyl)cyclohexyl]methyl]urea
CID 115683138
4-amino-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1H-pyrazole-5-carboxamide
CID 113359537
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 80712390

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCC1(CO)CCC1)c1[nH]nc2c1C(/C=C/c1ccc(-c3cccc(F)c3)cn1)C1C(=O)CC3(CCC3)CC1=N2.
What is the InChIKey of 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?
The InChIKey is VXZXGZXEFCGWTN-CMDGGOBGSA-N. The full InChI is InChI=1S/C33H34FN5O3/c34-22-5-1-4-20(14-22)21-6-7-23(35-17-21)8-9-24-27-25(15-32(10-2-11-32)16-26(27)41)37-30-28(24)29(38-39-30)31(42)36-18-33(19-40)12-3-13-33/h1,4-9,14,17,24,27,40H,2-3,10-13,15-16,18-19H2,(H,36,42)(H,38,39)/b9-8+.
What are the key properties of 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?
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 has a molecular weight of 567.67 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 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-[[1-(hydroxymethyl)cyclobutyl]methyl]-5-oxospiro[4,4a,6,8-tetrahydro-2H-pyrazolo[3,4-b]quinoline-7,1'-cyclobutane]-3-carboxamide is sourced from PubChem (CID 123142499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).