5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione

C26H30FN3O11 — CID 142374503

IUPAC5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione
SMILESC/C=C\C=C1\C(=O)N(C2C(=O)NC(=O)C(O)(O)C2(O)O)C\C1=C/OC(O)(O)c1ccc(CN2CCOCC2)cc1F
InChIInChI=1S/C26H30FN3O11/c1-2-3-4-17-16(13-30(22(17)32)20-21(31)28-23(33)25(36,37)24(20,34)35)14-41-26(38,39)18-6-5-15(11-19(18)27)12-29-7-9-40-10-8-29/h2-6,11,14,20,34-39H,7-10,12-13H2,1H3,(H,28,31,33)/b3-2-,16-14+,17-4+
InChIKeyYDNVXKHLKSVPIO-SGYVFROHSA-N
MW579.53 g/mol
LogP-2.62
Rot. Bonds7

About 5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione

5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione (PubChem CID 142374503) has the molecular formula C26H30FN3O11 and a molecular weight of 579.53 g/mol. Its IUPAC name is 5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione.

Molecular Properties

Compound Name5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione
PubChem CID142374503
Molecular FormulaC26H30FN3O11
Molecular Weight579.53 g/mol
Exact Mass579.19
IUPAC Name5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione
SMILESC/C=C\C=C1\C(=O)N(C2C(=O)NC(=O)C(O)(O)C2(O)O)C\C1=C/OC(O)(O)c1ccc(CN2CCOCC2)cc1F
InChIInChI=1S/C26H30FN3O11/c1-2-3-4-17-16(13-30(22(17)32)20-21(31)28-23(33)25(36,37)24(20,34)35)14-41-26(38,39)18-6-5-15(11-19(18)27)12-29-7-9-40-10-8-29/h2-6,11,14,20,34-39H,7-10,12-13H2,1H3,(H,28,31,33)/b3-2-,16-14+,17-4+
InChIKeyYDNVXKHLKSVPIO-SGYVFROHSA-N
XLogP-2.62
TPSA209.56 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.53
LogP ≤ 5-2.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione
CID 145070306
ethane;5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione
CID 142374361
3-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethyl]amino]-2-[[methyl-(4,4,5,5-tetrahydroxy-2,6-dioxopiperidin-3-yl)amino]methyl]benzaldehyde
CID 139421943
5-[(3Z,4E)-3-(1,2-dihydroxyprop-2-enylidene)-4-[[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-hydroxymethylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione
CID 166797582
1-methyl-6-(morpholin-4-ylmethyl)-4-(trifluoromethyl)quinolin-2-one
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2-fluoro-4-(1,4-oxazepan-4-ylmethyl)phenol
CID 107694057
4-[(3,5-difluoro-4-methylphenyl)methyl]morpholine
CID 178059917
3,3,4,4-tetradeuterio-5-[7-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817561
2-fluoro-4-(morpholin-4-ylmethyl)benzonitrile
CID 66703677
(3S)-3-[7-[dideuterio-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
The IUPAC name of 5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione (CID 142374503) is 5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione.
What is the SMILES notation for 5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
The canonical SMILES for 5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione is C/C=C\C=C1\C(=O)N(C2C(=O)NC(=O)C(O)(O)C2(O)O)C\C1=C/OC(O)(O)c1ccc(CN2CCOCC2)cc1F.
What is the InChIKey of 5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
The InChIKey is YDNVXKHLKSVPIO-SGYVFROHSA-N. The full InChI is InChI=1S/C26H30FN3O11/c1-2-3-4-17-16(13-30(22(17)32)20-21(31)28-23(33)25(36,37)24(20,34)35)14-41-26(38,39)18-6-5-15(11-19(18)27)12-29-7-9-40-10-8-29/h2-6,11,14,20,34-39H,7-10,12-13H2,1H3,(H,28,31,33)/b3-2-,16-14+,17-4+.
What are the key properties of 5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione?
5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione has a molecular weight of 579.53 g/mol, XLogP of -2.62, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,4Z)-3-[(Z)-but-2-enylidene]-4-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethoxy]methylidene]-2-oxopyrrolidin-1-yl]-3,3,4,4-tetrahydroxypiperidine-2,6-dione is sourced from PubChem (CID 142374503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).