2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one

C22H29N3O4 — CID 170236568

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(NCCOCCC(=O)C(C)C)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H29N3O4/c1-14(2)20(26)9-11-29-12-10-23-18-6-4-5-16-17(18)13-25(22(16)28)19-8-7-15(3)24-21(19)27/h4-6,14,19,23H,3,7-13H2,1-2H3,(H,24,27)
InChIKeyZRWJAYHLHOVFKD-UHFFFAOYSA-N
MW399.49 g/mol
LogP2.48
Rot. Bonds9

About 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one

2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one (PubChem CID 170236568) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one
PubChem CID170236568
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(NCCOCCC(=O)C(C)C)cccc3C2=O)C(=O)N1
InChIInChI=1S/C22H29N3O4/c1-14(2)20(26)9-11-29-12-10-23-18-6-4-5-16-17(18)13-25(22(16)28)19-8-7-15(3)24-21(19)27/h4-6,14,19,23H,3,7-13H2,1-2H3,(H,24,27)
InChIKeyZRWJAYHLHOVFKD-UHFFFAOYSA-N
XLogP2.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-(2-propoxyethoxy)ethoxy]propanamide
CID 158300924
tert-butyl 3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoate
CID 172555990
3-[7-[2-(2-aminoethoxy)ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292258
3-[7-[2-[3-(2-aminoethoxy)propoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170396362
2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonic acid
CID 153375812
3-[7-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150748364
2-(6-methylidene-2-oxopiperidin-3-yl)-4-(piperidin-4-ylamino)-3H-isoindol-1-one
CID 167471106
3-[7-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131999712
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 155292318
3-[7-(2-chloroethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 142407873
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-N-methylacetamide
CID 171491512
1-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]urea
CID 169161518

Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one (CID 170236568) is 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one is C=C1CCC(N2Cc3c(NCCOCCC(=O)C(C)C)cccc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one?
The InChIKey is ZRWJAYHLHOVFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-14(2)20(26)9-11-29-12-10-23-18-6-4-5-16-17(18)13-25(22(16)28)19-8-7-15(3)24-21(19)27/h4-6,14,19,23H,3,7-13H2,1-2H3,(H,24,27).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one?
2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one has a molecular weight of 399.49 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-4-[2-(4-methyl-3-oxopentoxy)ethylamino]-3H-isoindol-1-one is sourced from PubChem (CID 170236568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).