3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one

C21H26N4O3 — CID 16622791

IUPAC3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C21H26N4O3/c1-16-17-7-3-4-8-18(17)20(27)25(16)15-19(26)22-11-13-24(14-12-22)21(28)23-9-5-2-6-10-23/h3-4,7-8H,1-2,5-6,9-15H2
InChIKeyKKTRRMXIRSLSTJ-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.86
Rot. Bonds2

About 3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one

3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one (PubChem CID 16622791) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one.

Molecular Properties

Compound Name3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one
PubChem CID16622791
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one
SMILESC=C1c2ccccc2C(=O)N1CC(=O)N1CCN(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C21H26N4O3/c1-16-17-7-3-4-8-18(17)20(27)25(16)15-19(26)22-11-13-24(14-12-22)21(28)23-9-5-2-6-10-23/h3-4,7-8H,1-2,5-6,9-15H2
InChIKeyKKTRRMXIRSLSTJ-UHFFFAOYSA-N
XLogP1.86
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one with MolForge

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Related Compounds

3-methylidene-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindol-1-one
CID 47132389
3-methylidene-2-[2-oxo-2-(4-propanoyl-1,4-diazepan-1-yl)ethyl]isoindol-1-one
CID 87030569
(3S)-1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidine-3-carboxylic acid
CID 119136464
2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-3-methylideneisoindol-1-one
CID 18135913
2-(1-methylidene-3-oxoisoindol-2-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 18157247
N-ethyl-2-[4-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperazin-1-yl]acetamide
CID 55566914
2-[2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 55564152
2-[2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]-2-oxoethyl]-3-methylideneisoindol-1-one
CID 55878650
2-[2-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108546025
2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110667092
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
ethyl N-[1-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]piperidin-3-yl]carbamate
CID 55748074

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one?
The IUPAC name of 3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one (CID 16622791) is 3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one.
What is the SMILES notation for 3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one?
The canonical SMILES for 3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one is C=C1c2ccccc2C(=O)N1CC(=O)N1CCN(C(=O)N2CCCCC2)CC1.
What is the InChIKey of 3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one?
The InChIKey is KKTRRMXIRSLSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-16-17-7-3-4-8-18(17)20(27)25(16)15-19(26)22-11-13-24(14-12-22)21(28)23-9-5-2-6-10-23/h3-4,7-8H,1-2,5-6,9-15H2.
What are the key properties of 3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one?
3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one has a molecular weight of 382.46 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-2-[2-oxo-2-[4-(piperidine-1-carbonyl)piperazin-1-yl]ethyl]isoindol-1-one is sourced from PubChem (CID 16622791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).