benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate

C26H28N4O5 — CID 155769118

IUPACbenzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
SMILESCC1c2cc(N3CCN(C(=O)OCc4ccccc4)CC3)ccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C26H28N4O5/c1-17-21-15-19(7-8-20(21)25(33)30(17)22-9-10-23(31)27-24(22)32)28-11-13-29(14-12-28)26(34)35-16-18-5-3-2-4-6-18/h2-8,15,17,22H,9-14,16H2,1H3,(H,27,31,32)
InChIKeyCYLSJGYVVVOJDU-UHFFFAOYSA-N
MW476.53 g/mol
LogP2.47
Rot. Bonds4

About benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate

benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate (PubChem CID 155769118) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
PubChem CID155769118
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Namebenzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate
SMILESCC1c2cc(N3CCN(C(=O)OCc4ccccc4)CC3)ccc2C(=O)N1C1CCC(=O)NC1=O
InChIInChI=1S/C26H28N4O5/c1-17-21-15-19(7-8-20(21)25(33)30(17)22-9-10-23(31)27-24(22)32)28-11-13-29(14-12-28)26(34)35-16-18-5-3-2-4-6-18/h2-8,15,17,22H,9-14,16H2,1H3,(H,27,31,32)
InChIKeyCYLSJGYVVVOJDU-UHFFFAOYSA-N
XLogP2.47
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate
CID 165153488
3-[1-methyl-3-oxo-6-[4-(piperidin-4-ylmethyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155673280
benzyl 4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 165137175
benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate
CID 166545635
benzyl (1S,5R)-1,5-dimethyl-8-piperazin-1-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 138464741
benzyl 4-(2-oxo-1,3-dihydroindol-5-yl)piperazine-1-carboxylate
CID 110414727
3-(1-methyl-3-oxo-6-propan-2-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163222672
benzyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]piperazine-1-carboxylate
CID 171565750
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-hydroxy-1-oxo-3H-isoindol-5-yl]piperidine-1-carboxylate
CID 163765190
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]-4-hydroxypiperidin-4-yl]acetyl]piperazine-1-carboxylate
CID 171530175
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate
CID 130451103

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate (CID 155769118) is benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate is CC1c2cc(N3CCN(C(=O)OCc4ccccc4)CC3)ccc2C(=O)N1C1CCC(=O)NC1=O.
What is the InChIKey of benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
The InChIKey is CYLSJGYVVVOJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c1-17-21-15-19(7-8-20(21)25(33)30(17)22-9-10-23(31)27-24(22)32)28-11-13-29(14-12-28)26(34)35-16-18-5-3-2-4-6-18/h2-8,15,17,22H,9-14,16H2,1H3,(H,27,31,32).
What are the key properties of benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate?
benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(2,6-dioxopiperidin-3-yl)-3-methyl-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155769118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).