[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate

C27H29ClN4O6 — CID 164584080

About [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate (PubChem CID 164584080) has the molecular formula C27H29ClN4O6 and a molecular weight of 541.00 g/mol. Its IUPAC name is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate.

Molecular Properties

• Compound Name: [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate
• PubChem CID: 164584080
• Molecular Formula: C27H29ClN4O6
• Molecular Weight: 541.00 g/mol
• Exact Mass: 540.18
• IUPAC Name: [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate
• SMILES: CN1CCC(COc2cc(Cl)cc(NC(=O)OCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)c2)C1
• InChI: InChI=1S/C27H29ClN4O6/c1-31-7-6-17(12-31)15-37-21-10-19(28)9-20(11-21)29-27(36)38-14-16-2-3-18-13-32(26(35)22(18)8-16)23-4-5-24(33)30-25(23)34/h2-3,8-11,17,23H,4-7,12-15H2,1H3,(H,29,36)(H,30,33,34)
• InChIKey: GRLIWPLFKQBCAR-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.00
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate?

The IUPAC name of [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) is [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate.

What is the SMILES notation for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate?

The canonical SMILES for [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate is CN1CCC(COc2cc(Cl)cc(NC(=O)OCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)c2)C1.

What is the InChIKey of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate?

The InChIKey is GRLIWPLFKQBCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O6/c1-31-7-6-17(12-31)15-37-21-10-19(28)9-20(11-21)29-27(36)38-14-16-2-3-18-13-32(26(35)22(18)8-16)23-4-5-24(33)30-25(23)34/h2-3,8-11,17,23H,4-7,12-15H2,1H3,(H,29,36)(H,30,33,34).

What are the key properties of [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate?

[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate has a molecular weight of 541.00 g/mol, XLogP of 3.18, 7 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)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-[(1-methylpyrrolidin-3-yl)methoxy]phenyl]carbamate is sourced from PubChem (CID 164584080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).