5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione

C26H25ClN2O6 — CID 157393981

IUPAC5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(Cl)c(OCc4ccc(CN5CCOCC5)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C26H25ClN2O6/c27-20-7-6-19-23(26(33)29(25(19)32)21-8-5-18(30)13-22(21)31)24(20)35-15-17-3-1-16(2-4-17)14-28-9-11-34-12-10-28/h1-4,6-7,21H,5,8-15H2
InChIKeyMHBXGNPDUKGTAK-UHFFFAOYSA-N
MW496.95 g/mol
LogP3.04
Rot. Bonds6

About 5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione

5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione (PubChem CID 157393981) has the molecular formula C26H25ClN2O6 and a molecular weight of 496.95 g/mol. Its IUPAC name is 5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione
PubChem CID157393981
Molecular FormulaC26H25ClN2O6
Molecular Weight496.95 g/mol
Exact Mass496.14
IUPAC Name5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(Cl)c(OCc4ccc(CN5CCOCC5)cc4)c3C2=O)C(=O)C1
InChIInChI=1S/C26H25ClN2O6/c27-20-7-6-19-23(26(33)29(25(19)32)21-8-5-18(30)13-22(21)31)24(20)35-15-17-3-1-16(2-4-17)14-28-9-11-34-12-10-28/h1-4,6-7,21H,5,8-15H2
InChIKeyMHBXGNPDUKGTAK-UHFFFAOYSA-N
XLogP3.04
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.95
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dioxocyclohexyl)-4-[2-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]isoindole-1,3-dione
CID 161120785
5-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]thieno[3,4-c]pyrrole-4,6-dione
CID 163578894
2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione
CID 161197448
2-(2,4-dioxocyclohexyl)-4-ethoxyisoindole-1,3-dione
CID 162711688
2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione
CID 58307272
CID 144674073
CID 144674073
2-(2,4-dioxocyclohexyl)-4-[2-methoxy-4-(2-morpholin-4-ylethoxy)anilino]isoindole-1,3-dione;hydrochloride
CID 123692757
5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
CID 147267948
2-(2,4-dioxocyclohexyl)-4-[[4-[[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
CID 160991539
2-(2,4-dioxocyclohexyl)-4-[2-[1-[(6-ethynyl-3-pyridinyl)methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione
CID 161039594
2-(2,4-dioxocyclohexyl)-4-[[4-[(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]phenyl]methylamino]isoindole-1,3-dione
CID 149326479
1-deuterio-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118582759

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione?
The IUPAC name of 5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione (CID 157393981) is 5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(Cl)c(OCc4ccc(CN5CCOCC5)cc4)c3C2=O)C(=O)C1.
What is the InChIKey of 5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione?
The InChIKey is MHBXGNPDUKGTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O6/c27-20-7-6-19-23(26(33)29(25(19)32)21-8-5-18(30)13-22(21)31)24(20)35-15-17-3-1-16(2-4-17)14-28-9-11-34-12-10-28/h1-4,6-7,21H,5,8-15H2.
What are the key properties of 5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione?
5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione has a molecular weight of 496.95 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2,4-dioxocyclohexyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]isoindole-1,3-dione is sourced from PubChem (CID 157393981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).