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

C25H29FN4O10 — CID 145070664

IUPAC3-[(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
SMILESC=C(O)/C(O)=C1/C(=O)N(C2CCC(=O)NC2=O)C/C1=C(/O)NCc1c(O)c(O)c(O)c(CN2CCOCC2)c1F
InChIInChI=1S/C25H29FN4O10/c1-11(31)19(33)17-13(10-30(25(17)39)15-2-3-16(32)28-24(15)38)23(37)27-8-12-18(26)14(21(35)22(36)20(12)34)9-29-4-6-40-7-5-29/h15,27,31,33-37H,1-10H2,(H,28,32,38)/b19-17-,23-13-
InChIKeyPLHIHAIFVLAZIV-DRYPLFAXSA-N
MW564.52 g/mol
LogP0.17
Rot. Bonds7

About 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

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 (PubChem CID 145070664) has the molecular formula C25H29FN4O10 and a molecular weight of 564.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID145070664
Molecular FormulaC25H29FN4O10
Molecular Weight564.52 g/mol
Exact Mass564.19
IUPAC Name3-[(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
SMILESC=C(O)/C(O)=C1/C(=O)N(C2CCC(=O)NC2=O)C/C1=C(/O)NCc1c(O)c(O)c(O)c(CN2CCOCC2)c1F
InChIInChI=1S/C25H29FN4O10/c1-11(31)19(33)17-13(10-30(25(17)39)15-2-3-16(32)28-24(15)38)23(37)27-8-12-18(26)14(21(35)22(36)20(12)34)9-29-4-6-40-7-5-29/h15,27,31,33-37H,1-10H2,(H,28,32,38)/b19-17-,23-13-
InChIKeyPLHIHAIFVLAZIV-DRYPLFAXSA-N
XLogP0.17
TPSA212.36 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.52
LogP ≤ 50.17
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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
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
(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
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
ethane;3-[7-[[2-fluoro-3,5,6-trihydroxy-4-(morpholin-4-ylmethyl)phenyl]methylamino]-4,5,6-trihydroxy-3-oxo-1H-isoindol-2-yl]-3-hydroxypiperidine-2,6-dione
CID 145070822
3-[2-[4-hydroxy-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
CID 177175125
3-[5-fluoro-6-[4-[(4-morpholin-4-ylphenyl)methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310350
CID 144674128
CID 144674128
(3R)-3-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140915014
3-[7-[[dideuterio-[3-(morpholin-4-ylmethyl)phenyl]methyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817357
3-[7-[dideuterio-[2,6-dideuterio-4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582872
3-[4,5,6-trideuterio-7-[[2-fluoro-5-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817850

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(O)/C(O)=C1/C(=O)N(C2CCC(=O)NC2=O)C/C1=C(/O)NCc1c(O)c(O)c(O)c(CN2CCOCC2)c1F.
What is the InChIKey of 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?
The InChIKey is PLHIHAIFVLAZIV-DRYPLFAXSA-N. The full InChI is InChI=1S/C25H29FN4O10/c1-11(31)19(33)17-13(10-30(25(17)39)15-2-3-16(32)28-24(15)38)23(37)27-8-12-18(26)14(21(35)22(36)20(12)34)9-29-4-6-40-7-5-29/h15,27,31,33-37H,1-10H2,(H,28,32,38)/b19-17-,23-13-.
What are the key properties of 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?
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 has a molecular weight of 564.52 g/mol, XLogP of 0.17, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145070664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).