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

C25H29FN4O7 — CID 145070909

IUPAC3-[(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
SMILESC=C(O)/C(O)=C1/C(=O)N(C2CCC(=O)NC2=O)C/C1=C(/O)NCc1cccc(CN2CCOCC2)c1F
InChIInChI=1S/C25H29FN4O7/c1-14(31)22(33)20-17(13-30(25(20)36)18-5-6-19(32)28-24(18)35)23(34)27-11-15-3-2-4-16(21(15)26)12-29-7-9-37-10-8-29/h2-4,18,27,31,33-34H,1,5-13H2,(H,28,32,35)/b22-20-,23-17-
InChIKeyUPQCUQXKNGWMKI-XHQAKXLSSA-N
MW516.53 g/mol
LogP1.05
Rot. Bonds7

About 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

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 (PubChem CID 145070909) has the molecular formula C25H29FN4O7 and a molecular weight of 516.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID145070909
Molecular FormulaC25H29FN4O7
Molecular Weight516.53 g/mol
Exact Mass516.20
IUPAC Name3-[(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
SMILESC=C(O)/C(O)=C1/C(=O)N(C2CCC(=O)NC2=O)C/C1=C(/O)NCc1cccc(CN2CCOCC2)c1F
InChIInChI=1S/C25H29FN4O7/c1-14(31)22(33)20-17(13-30(25(20)36)18-5-6-19(32)28-24(18)35)23(34)27-11-15-3-2-4-16(21(15)26)12-29-7-9-37-10-8-29/h2-4,18,27,31,33-34H,1,5-13H2,(H,28,32,35)/b22-20-,23-17-
InChIKeyUPQCUQXKNGWMKI-XHQAKXLSSA-N
XLogP1.05
TPSA151.67 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.53
LogP ≤ 51.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-(2,6-dioxopiperidin-3-yl)-2-fluoro-3-(morpholin-4-ylmethyl)benzamide
CID 169097482
(3R)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159987516
3-[5-fluoro-7-[4-[(2-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309679
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetamide
CID 155316244
3-deuterio-3-[7-[[2-fluoro-3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817301
3-[7-[[4-amino-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715820
4-chloro-N-[[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]methyl]benzamide
CID 177262387
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
CID 144673989
CID 144673989
3-[7-(8-morpholin-4-yloctylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162427128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(O)/C(O)=C1/C(=O)N(C2CCC(=O)NC2=O)C/C1=C(/O)NCc1cccc(CN2CCOCC2)c1F.
What is the InChIKey of 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?
The InChIKey is UPQCUQXKNGWMKI-XHQAKXLSSA-N. The full InChI is InChI=1S/C25H29FN4O7/c1-14(31)22(33)20-17(13-30(25(20)36)18-5-6-19(32)28-24(18)35)23(34)27-11-15-3-2-4-16(21(15)26)12-29-7-9-37-10-8-29/h2-4,18,27,31,33-34H,1,5-13H2,(H,28,32,35)/b22-20-,23-17-.
What are the key properties of 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?
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 has a molecular weight of 516.53 g/mol, XLogP of 1.05, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145070909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).