3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H35N3O3 — CID 155007511

IUPAC3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C/C=C\C=C(/C)c1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C32H35N3O3/c1-3-4-5-6-22(2)24-9-7-23(8-10-24)20-34-17-15-25(16-18-34)26-11-12-28-27(19-26)21-35(32(28)38)29-13-14-30(36)33-31(29)37/h3-12,19,25,29H,1,13-18,20-21H2,2H3,(H,33,36,37)/b5-4-,22-6+
InChIKeyOPJKVOIYZQEDFF-ZNFKDDGLSA-N
MW509.65 g/mol
LogP4.97
Rot. Bonds7

About 3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155007511) has the molecular formula C32H35N3O3 and a molecular weight of 509.65 g/mol. Its IUPAC name is 3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID155007511
Molecular FormulaC32H35N3O3
Molecular Weight509.65 g/mol
Exact Mass509.27
IUPAC Name3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC=C/C=C\C=C(/C)c1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIInChI=1S/C32H35N3O3/c1-3-4-5-6-22(2)24-9-7-23(8-10-24)20-34-17-15-25(16-18-34)26-11-12-28-27(19-26)21-35(32(28)38)29-13-14-30(36)33-31(29)37/h3-12,19,25,29H,1,13-18,20-21H2,2H3,(H,33,36,37)/b5-4-,22-6+
InChIKeyOPJKVOIYZQEDFF-ZNFKDDGLSA-N
XLogP4.97
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[6-[(4S)-1-benzylazepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577798
3-[6-[1-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577783
3-[6-[1-[(2,6-dimethylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577793
3-[6-[1-[[1-[(2E)-1-methyliminopenta-2,4-dien-2-yl]pyrazol-4-yl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142562566
5-[1-[(4-cyclohexylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167258222
3-[6-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-methylidene-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142562559
3-[6-[1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293473
N-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]benzamide
CID 167293493
3-[6-[1-[(4-cyclopropylphenyl)methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311425
3-[6-[[4-(methylamino)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734657
3-(3-oxo-6-piperidin-4-yl-1H-isoindol-2-yl)piperidine-2,6-dione;3-[3-oxo-6-[1-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;5,6,7,8-tetrahydronaphthalene-2-carbaldehyde;hydrochloride
CID 158941402
5-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167257458

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155007511) is 3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C=C/C=C\C=C(/C)c1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.
What is the InChIKey of 3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OPJKVOIYZQEDFF-ZNFKDDGLSA-N. The full InChI is InChI=1S/C32H35N3O3/c1-3-4-5-6-22(2)24-9-7-23(8-10-24)20-34-17-15-25(16-18-34)26-11-12-28-27(19-26)21-35(32(28)38)29-13-14-30(36)33-31(29)37/h3-12,19,25,29H,1,13-18,20-21H2,2H3,(H,33,36,37)/b5-4-,22-6+.
What are the key properties of 3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 509.65 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[[4-[(2E,4Z)-hepta-2,4,6-trien-2-yl]phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155007511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).