[3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate

C27H29N3O6 — CID 108927074

IUPAC[3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)CC2)c1
InChIInChI=1S/C27H29N3O6/c1-16(2)30-26(34)22-8-7-19(14-23(22)27(30)35)24(32)28-15-18-9-11-29(12-10-18)25(33)20-5-4-6-21(13-20)36-17(3)31/h4-8,13-14,16,18H,9-12,15H2,1-3H3,(H,28,32)
InChIKeyKJQHPFXUMZIYOH-UHFFFAOYSA-N
MW491.54 g/mol
LogP2.90
Rot. Bonds6

About [3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate

[3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate (PubChem CID 108927074) has the molecular formula C27H29N3O6 and a molecular weight of 491.54 g/mol. Its IUPAC name is [3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
PubChem CID108927074
Molecular FormulaC27H29N3O6
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name[3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)CC2)c1
InChIInChI=1S/C27H29N3O6/c1-16(2)30-26(34)22-8-7-19(14-23(22)27(30)35)24(32)28-15-18-9-11-29(12-10-18)25(33)20-5-4-6-21(13-20)36-17(3)31/h4-8,13-14,16,18H,9-12,15H2,1-3H3,(H,28,32)
InChIKeyKJQHPFXUMZIYOH-UHFFFAOYSA-N
XLogP2.90
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate with MolForge

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Related Compounds

[3-[[1-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927073
[3-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927242
[3-[4-[[(4-tert-butylbenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927152
[3-[4-[[(3,5-dimethoxybenzoyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927052
1,3-dioxo-2-propan-2-yl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]isoindole-5-carboxamide
CID 108932686
[3-[[1-[(E)-3,4-dimethylpent-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927383
3-methoxy-N-[[1-(3-methoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 17385439
[3-[[1-(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927107
[3-[[1-(2-methoxybenzoyl)piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927015
[3-[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927286
[3-[4-[[[2-(4-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927030
[3-[4-[[[(E)-3-methylpent-2-enoyl]amino]methyl]piperidine-1-carbonyl]phenyl] acetate
CID 108927382

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate (CID 108927074) is [3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCC(CNC(=O)c3ccc4c(c3)C(=O)N(C(C)C)C4=O)CC2)c1.
What is the InChIKey of [3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
The InChIKey is KJQHPFXUMZIYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6/c1-16(2)30-26(34)22-8-7-19(14-23(22)27(30)35)24(32)28-15-18-9-11-29(12-10-18)25(33)20-5-4-6-21(13-20)36-17(3)31/h4-8,13-14,16,18H,9-12,15H2,1-3H3,(H,28,32).
What are the key properties of [3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate?
[3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate has a molecular weight of 491.54 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]methyl]piperidine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108927074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).