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

C25H29FN4O11 — CID 166797582

IUPAC5-[(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
SMILESC=C(O)/C(O)=C1/C(=O)N(C2C(=O)NC(=O)C(O)(O)C2(O)O)C/C1=C(/O)NCc1cccc(CN2CCOCC2)c1F
InChIInChI=1S/C25H29FN4O11/c1-12(31)18(32)16-15(11-30(22(16)35)19-21(34)28-23(36)25(39,40)24(19,37)38)20(33)27-9-13-3-2-4-14(17(13)26)10-29-5-7-41-8-6-29/h2-4,19,27,31-33,37-40H,1,5-11H2,(H,28,34,36)/b18-16-,20-15-
InChIKeySFZIYFZEVQOOOH-JWCLDNJRSA-N
MW580.52 g/mol
LogP-2.37
Rot. Bonds7

About 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

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 (PubChem CID 166797582) has the molecular formula C25H29FN4O11 and a molecular weight of 580.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID166797582
Molecular FormulaC25H29FN4O11
Molecular Weight580.52 g/mol
Exact Mass580.18
IUPAC Name5-[(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
SMILESC=C(O)/C(O)=C1/C(=O)N(C2C(=O)NC(=O)C(O)(O)C2(O)O)C/C1=C(/O)NCc1cccc(CN2CCOCC2)c1F
InChIInChI=1S/C25H29FN4O11/c1-12(31)18(32)16-15(11-30(22(16)35)19-21(34)28-23(36)25(39,40)24(19,37)38)20(33)27-9-13-3-2-4-14(17(13)26)10-29-5-7-41-8-6-29/h2-4,19,27,31-33,37-40H,1,5-11H2,(H,28,34,36)/b18-16-,20-15-
InChIKeySFZIYFZEVQOOOH-JWCLDNJRSA-N
XLogP-2.37
TPSA232.59 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500580.52
LogP ≤ 5-2.37
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

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'}

Analyze 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 with MolForge

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Related Compounds

3-[(3Z,4E)-3-(1,2-dihydroxyprop-2-enylidene)-4-[[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methylamino]-hydroxymethylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
CID 145070909
3-[(3Z,4E)-3-(1,2-dihydroxyprop-2-enylidene)-4-[[[2-fluoro-4,5,6-trihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylamino]-hydroxymethylidene]-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
CID 145070664
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
N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-(morpholin-4-ylmethyl)benzamide
CID 169097482
4-[(3-bromo-2-fluorophenyl)methyl]morpholine
CID 70699667
N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenylsulfanylpropanamide
CID 9481241
1-methoxy-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 47160584
(E)-3-(3-chlorophenyl)-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 9481219
1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-phenoxypropyl)urea
CID 36524900
3-(4-chlorophenyl)sulfanyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 9481313
1-[2-(2-fluorophenyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 36873779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(O)/C(O)=C1/C(=O)N(C2C(=O)NC(=O)C(O)(O)C2(O)O)C/C1=C(/O)NCc1cccc(CN2CCOCC2)c1F.
What is the InChIKey of 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?
The InChIKey is SFZIYFZEVQOOOH-JWCLDNJRSA-N. The full InChI is InChI=1S/C25H29FN4O11/c1-12(31)18(32)16-15(11-30(22(16)35)19-21(34)28-23(36)25(39,40)24(19,37)38)20(33)27-9-13-3-2-4-14(17(13)26)10-29-5-7-41-8-6-29/h2-4,19,27,31-33,37-40H,1,5-11H2,(H,28,34,36)/b18-16-,20-15-.
What are the key properties of 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?
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 has a molecular weight of 580.52 g/mol, XLogP of -2.37, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166797582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).