[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate

C25H28N6O5 — CID 164583970

IUPAC[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate
SMILESCN1CCN(c2ccc(NC(=O)OCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)cn2)CC1
InChIInChI=1S/C25H28N6O5/c1-29-8-10-30(11-9-29)21-6-4-18(13-26-21)27-25(35)36-15-16-2-3-17-14-31(24(34)19(17)12-16)20-5-7-22(32)28-23(20)33/h2-4,6,12-13,20H,5,7-11,14-15H2,1H3,(H,27,35)(H,28,32,33)
InChIKeyVLVWXJJQALEFDS-UHFFFAOYSA-N
MW492.54 g/mol
LogP1.34
Rot. Bonds5

About [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate (PubChem CID 164583970) has the molecular formula C25H28N6O5 and a molecular weight of 492.54 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate
PubChem CID164583970
Molecular FormulaC25H28N6O5
Molecular Weight492.54 g/mol
Exact Mass492.21
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate
SMILESCN1CCN(c2ccc(NC(=O)OCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)cn2)CC1
InChIInChI=1S/C25H28N6O5/c1-29-8-10-30(11-9-29)21-6-4-18(13-26-21)27-25(35)36-15-16-2-3-17-14-31(24(34)19(17)12-16)20-5-7-22(32)28-23(20)33/h2-4,6,12-13,20H,5,7-11,14-15H2,1H3,(H,27,35)(H,28,32,33)
InChIKeyVLVWXJJQALEFDS-UHFFFAOYSA-N
XLogP1.34
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(azetidin-1-yl)-3-pyridinyl]carbamate
CID 164583885
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2-piperidin-1-ylpyrimidin-5-yl)carbamate
CID 164584188
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(6-phenyl-3-pyridinyl)carbamate
CID 164584253
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(4-methylphenyl)carbamate
CID 164584202
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-pyridin-3-ylcarbamate
CID 166074247
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(3,5-dimethylphenyl)carbamate
CID 164584178
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(4-piperidin-1-ylphenyl)carbamate
CID 177223271
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(5-methoxy-6-phenyl-3-pyridinyl)carbamate
CID 164584120
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate
CID 164584080
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[5-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]carbamate
CID 164583896
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-(difluoromethoxy)-5-methylphenyl]carbamate
CID 177223362
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(2,2-difluoro-3H-1-benzofuran-5-yl)carbamate;ethane
CID 177223388

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate (CID 164583970) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate is CN1CCN(c2ccc(NC(=O)OCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)cn2)CC1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate?
The InChIKey is VLVWXJJQALEFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O5/c1-29-8-10-30(11-9-29)21-6-4-18(13-26-21)27-25(35)36-15-16-2-3-17-14-31(24(34)19(17)12-16)20-5-7-22(32)28-23(20)33/h2-4,6,12-13,20H,5,7-11,14-15H2,1H3,(H,27,35)(H,28,32,33).
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate?
[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate has a molecular weight of 492.54 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]carbamate is sourced from PubChem (CID 164583970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).