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

C26H31FN4O10 — CID 139421943

IUPAC3-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethyl]amino]-2-[[methyl-(4,4,5,5-tetrahydroxy-2,6-dioxopiperidin-3-yl)amino]methyl]benzaldehyde
SMILESCN(Cc1c(C=O)cccc1NC(O)(O)c1ccc(CN2CCOCC2)cc1F)C1C(=O)NC(=O)C(O)(O)C1(O)O
InChIInChI=1S/C26H31FN4O10/c1-30(21-22(33)28-23(34)25(37,38)24(21,35)36)13-17-16(14-32)3-2-4-20(17)29-26(39,40)18-6-5-15(11-19(18)27)12-31-7-9-41-10-8-31/h2-6,11,14,21,29,35-40H,7-10,12-13H2,1H3,(H,28,33,34)
InChIKeyHOEQDYQBTAALLI-UHFFFAOYSA-N
MW578.55 g/mol
LogP-2.50
Rot. Bonds9

About 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

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 (PubChem CID 139421943) has the molecular formula C26H31FN4O10 and a molecular weight of 578.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethyl]amino]-2-[[methyl-(4,4,5,5-tetrahydroxy-2,6-dioxopiperidin-3-yl)amino]methyl]benzaldehyde
PubChem CID139421943
Molecular FormulaC26H31FN4O10
Molecular Weight578.55 g/mol
Exact Mass578.20
IUPAC Name3-[[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-dihydroxymethyl]amino]-2-[[methyl-(4,4,5,5-tetrahydroxy-2,6-dioxopiperidin-3-yl)amino]methyl]benzaldehyde
SMILESCN(Cc1c(C=O)cccc1NC(O)(O)c1ccc(CN2CCOCC2)cc1F)C1C(=O)NC(=O)C(O)(O)C1(O)O
InChIInChI=1S/C26H31FN4O10/c1-30(21-22(33)28-23(34)25(37,38)24(21,35)36)13-17-16(14-32)3-2-4-20(17)29-26(39,40)18-6-5-15(11-19(18)27)12-31-7-9-41-10-8-31/h2-6,11,14,21,29,35-40H,7-10,12-13H2,1H3,(H,28,33,34)
InChIKeyHOEQDYQBTAALLI-UHFFFAOYSA-N
XLogP-2.50
TPSA212.36 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 5-2.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1c(C=O)cccc1NC(O)(O)c1ccc(CN2CCOCC2)cc1F)C1C(=O)NC(=O)C(O)(O)C1(O)O.
What is the InChIKey of 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?
The InChIKey is HOEQDYQBTAALLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O10/c1-30(21-22(33)28-23(34)25(37,38)24(21,35)36)13-17-16(14-32)3-2-4-20(17)29-26(39,40)18-6-5-15(11-19(18)27)12-31-7-9-41-10-8-31/h2-6,11,14,21,29,35-40H,7-10,12-13H2,1H3,(H,28,33,34).
What are the key properties of 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?
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 has a molecular weight of 578.55 g/mol, XLogP of -2.50, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139421943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).