4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C18H23N3O2 — CID 159559860

IUPAC4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(N)cccc3C2=O)C(=O)N1C(C)(C)C
InChIInChI=1S/C18H23N3O2/c1-11-8-9-15(17(23)21(11)18(2,3)4)20-10-13-12(16(20)22)6-5-7-14(13)19/h5-7,15H,1,8-10,19H2,2-4H3
InChIKeyJGGYYBQRKAYLOI-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.53
Rot. Bonds1

About 4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 159559860) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID159559860
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3c(N)cccc3C2=O)C(=O)N1C(C)(C)C
InChIInChI=1S/C18H23N3O2/c1-11-8-9-15(17(23)21(11)18(2,3)4)20-10-13-12(16(20)22)6-5-7-14(13)19/h5-7,15H,1,8-10,19H2,2-4H3
InChIKeyJGGYYBQRKAYLOI-UHFFFAOYSA-N
XLogP2.53
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one with MolForge

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Related Compounds

4-amino-2-(1-tert-butyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;7-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;6-amino-2-(1-methyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;methane
CID 167632670
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 163486436
4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 58525684
5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione
CID 88575828
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25135307
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid
CID 139147305
N-[2-(1-methyl-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propanamide
CID 162094806
3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione
CID 169257394
4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
CID 155027116
4-amino-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-amino-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;4-amino-2-(3-methyl-6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;methane
CID 157370430
3-(7-amino-5-deuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 88575829

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 159559860) is 4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3c(N)cccc3C2=O)C(=O)N1C(C)(C)C.
What is the InChIKey of 4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is JGGYYBQRKAYLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-11-8-9-15(17(23)21(11)18(2,3)4)20-10-13-12(16(20)22)6-5-7-14(13)19/h5-7,15H,1,8-10,19H2,2-4H3.
What are the key properties of 4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 313.40 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 159559860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).