(2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide

C45H44N4O8 — CID 160927806

IUPAC(2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide
SMILESO=C1CCC(N2Cc3c(NC(=O)[C@H](CCCCC=C4C(=O)CC(c5ccccc5)CC4=O)/N=C/C4=C(O)CC(c5ccccc5)CC4=O)cccc3C2=O)C(=O)N1
InChIInChI=1S/C45H44N4O8/c50-38-21-29(27-11-4-1-5-12-27)22-39(51)32(38)15-8-3-9-17-36(46-25-33-40(52)23-30(24-41(33)53)28-13-6-2-7-14-28)43(55)47-35-18-10-16-31-34(35)26-49(45(31)57)37-19-20-42(54)48-44(37)56/h1-2,4-7,10-16,18,25,29-30,36-37,52H,3,8-9,17,19-24,26H2,(H,47,55)(H,48,54,56)/b32-15-,46-25+/t29?,30?,36-,37?/m0/s1
InChIKeyUBZOBTGRNBYUPY-AALHDENKSA-N
MW768.87 g/mol
LogP5.99
Rot. Bonds12

About (2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide

(2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide (PubChem CID 160927806) has the molecular formula C45H44N4O8 and a molecular weight of 768.87 g/mol. Its IUPAC name is (2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide.

Molecular Properties

Compound Name(2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide
PubChem CID160927806
Molecular FormulaC45H44N4O8
Molecular Weight768.87 g/mol
Exact Mass768.32
IUPAC Name(2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide
SMILESO=C1CCC(N2Cc3c(NC(=O)[C@H](CCCCC=C4C(=O)CC(c5ccccc5)CC4=O)/N=C/C4=C(O)CC(c5ccccc5)CC4=O)cccc3C2=O)C(=O)N1
InChIInChI=1S/C45H44N4O8/c50-38-21-29(27-11-4-1-5-12-27)22-39(51)32(38)15-8-3-9-17-36(46-25-33-40(52)23-30(24-41(33)53)28-13-6-2-7-14-28)43(55)47-35-18-10-16-31-34(35)26-49(45(31)57)37-19-20-42(54)48-44(37)56/h1-2,4-7,10-16,18,25,29-30,36-37,52H,3,8-9,17,19-24,26H2,(H,47,55)(H,48,54,56)/b32-15-,46-25+/t29?,30?,36-,37?/m0/s1
InChIKeyUBZOBTGRNBYUPY-AALHDENKSA-N
XLogP5.99
TPSA179.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.87
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide with MolForge

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Related Compounds

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]acetamide
CID 146438189
2-[(2,6-dioxo-4-phenylcyclohexylidene)methoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 146438527
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide
CID 146438123
3-[7-[[2-hydroxy-4-(4-hydroxyphenyl)-6-oxocyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146438214
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-11-oxoundecanamide
CID 126719053
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[[(E)-(2-hydroxy-6-oxo-4-phenylcyclohexylidene)methyl]amino]propanamide
CID 146438362
3-[7-[[2-hydroxy-6-oxo-4-[2-(2-oxopropyl)phenyl]cyclohexen-1-yl]methylideneamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 158175892
2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]acetamide
CID 146438246
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-enamide
CID 73293262
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-hydroxyhexanamide
CID 155292313
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281

Frequently Asked Questions

What is the IUPAC name of (2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide?
The IUPAC name of (2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide (CID 160927806) is (2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide.
What is the SMILES notation for (2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide?
The canonical SMILES for (2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide is O=C1CCC(N2Cc3c(NC(=O)[C@H](CCCCC=C4C(=O)CC(c5ccccc5)CC4=O)/N=C/C4=C(O)CC(c5ccccc5)CC4=O)cccc3C2=O)C(=O)N1.
What is the InChIKey of (2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide?
The InChIKey is UBZOBTGRNBYUPY-AALHDENKSA-N. The full InChI is InChI=1S/C45H44N4O8/c50-38-21-29(27-11-4-1-5-12-27)22-39(51)32(38)15-8-3-9-17-36(46-25-33-40(52)23-30(24-41(33)53)28-13-6-2-7-14-28)43(55)47-35-18-10-16-31-34(35)26-49(45(31)57)37-19-20-42(54)48-44(37)56/h1-2,4-7,10-16,18,25,29-30,36-37,52H,3,8-9,17,19-24,26H2,(H,47,55)(H,48,54,56)/b32-15-,46-25+/t29?,30?,36-,37?/m0/s1.
What are the key properties of (2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide?
(2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide has a molecular weight of 768.87 g/mol, XLogP of 5.99, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-(2,6-dioxo-4-phenylcyclohexylidene)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]heptanamide is sourced from PubChem (CID 160927806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).