[2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate

C29H26N4O6 — CID 59443299

IUPAC[2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate
SMILESO=C(NCc1ccc2c(c1)CN(C1CCC(=O)N(COC(=O)c3ccccc3)C1=O)C2=O)Nc1ccccc1
InChIInChI=1S/C29H26N4O6/c34-25-14-13-24(27(36)33(25)18-39-28(37)20-7-3-1-4-8-20)32-17-21-15-19(11-12-23(21)26(32)35)16-30-29(38)31-22-9-5-2-6-10-22/h1-12,15,24H,13-14,16-18H2,(H2,30,31,38)
InChIKeyOIMNBNVBRVXWEQ-UHFFFAOYSA-N
MW526.55 g/mol
LogP3.30
Rot. Bonds7

About [2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate

[2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate (PubChem CID 59443299) has the molecular formula C29H26N4O6 and a molecular weight of 526.55 g/mol. Its IUPAC name is [2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate.

Molecular Properties

Compound Name[2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate
PubChem CID59443299
Molecular FormulaC29H26N4O6
Molecular Weight526.55 g/mol
Exact Mass526.19
IUPAC Name[2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate
SMILESO=C(NCc1ccc2c(c1)CN(C1CCC(=O)N(COC(=O)c3ccccc3)C1=O)C2=O)Nc1ccccc1
InChIInChI=1S/C29H26N4O6/c34-25-14-13-24(27(36)33(25)18-39-28(37)20-7-3-1-4-8-20)32-17-21-15-19(11-12-23(21)26(32)35)16-30-29(38)31-22-9-5-2-6-10-22/h1-12,15,24H,13-14,16-18H2,(H2,30,31,38)
InChIKeyOIMNBNVBRVXWEQ-UHFFFAOYSA-N
XLogP3.30
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methoxy]-2-oxoethyl]azanium
CID 148840261
[3-[6-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
CID 46199175
[3-[6-[[[(2E,4Z)-hexa-2,4-dien-3-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2,2-dimethylpropanoate
CID 146492117
[3-[6-[[[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]carbamoylamino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl dihydrogen phosphate
CID 146492035
[3-[6-[[[2,2-difluoro-2-(4-fluorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate
CID 130219314
[3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl ethyl hydrogen phosphite
CID 145349881
[3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl 2-(dimethylamino)-2-methylbutanoate
CID 130219326
3-[6-[[(1-benzylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-1-(2-trimethylsilylethoxymethyl)piperidine-2,6-dione
CID 168960538
[3-[6-[[[2-(4-chlorophenyl)-2,2-difluoroacetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]methyl diethyl phosphate
CID 130219291
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[(4-methylphenyl)methoxy]phenyl]urea;methanamine
CID 176989736
(2S)-2-amino-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-phenylpropanamide
CID 176805340
[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate
CID 46198553

Frequently Asked Questions

What is the IUPAC name of [2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate?
The IUPAC name of [2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate (CID 59443299) is [2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate.
What is the SMILES notation for [2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate?
The canonical SMILES for [2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate is O=C(NCc1ccc2c(c1)CN(C1CCC(=O)N(COC(=O)c3ccccc3)C1=O)C2=O)Nc1ccccc1.
What is the InChIKey of [2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate?
The InChIKey is OIMNBNVBRVXWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O6/c34-25-14-13-24(27(36)33(25)18-39-28(37)20-7-3-1-4-8-20)32-17-21-15-19(11-12-23(21)26(32)35)16-30-29(38)31-22-9-5-2-6-10-22/h1-12,15,24H,13-14,16-18H2,(H2,30,31,38).
What are the key properties of [2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate?
[2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate has a molecular weight of 526.55 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dioxo-3-[3-oxo-6-[(phenylcarbamoylamino)methyl]-1H-isoindol-2-yl]piperidin-1-yl]methyl benzoate is sourced from PubChem (CID 59443299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).