[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate

C25H26FN5O5 — CID 166074231

IUPAC[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate
SMILESC[C@@H]1CCCN1c1ccc(NC(=O)OCc2cc(F)c3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1
InChIInChI=1S/C25H26FN5O5/c1-14-3-2-8-30(14)21-6-4-16(11-27-21)28-25(35)36-13-15-9-17-18(19(26)10-15)12-31(24(17)34)20-5-7-22(32)29-23(20)33/h4,6,9-11,14,20H,2-3,5,7-8,12-13H2,1H3,(H,28,35)(H,29,32,33)/t14-,20?/m1/s1
InChIKeyHYPGXPYXGMWSLA-QMRFKDRMSA-N
MW495.51 g/mol
LogP2.72
Rot. Bonds5

About [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate

[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate (PubChem CID 166074231) has the molecular formula C25H26FN5O5 and a molecular weight of 495.51 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Name[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate
PubChem CID166074231
Molecular FormulaC25H26FN5O5
Molecular Weight495.51 g/mol
Exact Mass495.19
IUPAC Name[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate
SMILESC[C@@H]1CCCN1c1ccc(NC(=O)OCc2cc(F)c3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1
InChIInChI=1S/C25H26FN5O5/c1-14-3-2-8-30(14)21-6-4-16(11-27-21)28-25(35)36-13-15-9-17-18(19(26)10-15)12-31(24(17)34)20-5-7-22(32)29-23(20)33/h4,6,9-11,14,20H,2-3,5,7-8,12-13H2,1H3,(H,28,35)(H,29,32,33)/t14-,20?/m1/s1
InChIKeyHYPGXPYXGMWSLA-QMRFKDRMSA-N
XLogP2.72
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate?
The IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate (CID 166074231) is [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate.
What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate?
The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate is C[C@@H]1CCCN1c1ccc(NC(=O)OCc2cc(F)c3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cn1.
What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate?
The InChIKey is HYPGXPYXGMWSLA-QMRFKDRMSA-N. The full InChI is InChI=1S/C25H26FN5O5/c1-14-3-2-8-30(14)21-6-4-16(11-27-21)28-25(35)36-13-15-9-17-18(19(26)10-15)12-31(24(17)34)20-5-7-22(32)29-23(20)33/h4,6,9-11,14,20H,2-3,5,7-8,12-13H2,1H3,(H,28,35)(H,29,32,33)/t14-,20?/m1/s1.
What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate?
[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate has a molecular weight of 495.51 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dioxopiperidin-3-yl)-7-fluoro-3-oxo-1H-isoindol-5-yl]methyl N-[6-[(2R)-2-methylpyrrolidin-1-yl]-3-pyridinyl]carbamate is sourced from PubChem (CID 166074231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).