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

C14H15N3O2 — CID 58525684

IUPAC4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILES[2H]C1(N2Cc3c(N)cccc3C2=O)CCC(=C)NC1=O
InChIInChI=1S/C14H15N3O2/c1-8-5-6-12(13(18)16-8)17-7-10-9(14(17)19)3-2-4-11(10)15/h2-4,12H,1,5-7,15H2,(H,16,18)/i12D
InChIKeyPSCKACLVTVMCPP-UQBWLURTSA-N
MW258.30 g/mol
LogP1.02
Rot. Bonds1

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

4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 58525684) has the molecular formula C14H15N3O2 and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID58525684
Molecular FormulaC14H15N3O2
Molecular Weight258.30 g/mol
Exact Mass258.12
IUPAC Name4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILES[2H]C1(N2Cc3c(N)cccc3C2=O)CCC(=C)NC1=O
InChIInChI=1S/C14H15N3O2/c1-8-5-6-12(13(18)16-8)17-7-10-9(14(17)19)3-2-4-11(10)15/h2-4,12H,1,5-7,15H2,(H,16,18)/i12D
InChIKeyPSCKACLVTVMCPP-UQBWLURTSA-N
XLogP1.02
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(3S)-3-(7-amino-1,1-dideuterio-3-oxoisoindol-2-yl)-3-deuteriopiperidine-2,6-dione
CID 140915123
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
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
5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione
CID 88575828
4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 159559860
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
2-(6-methylidene-2-oxopiperidin-3-yl)-4-(piperidin-4-ylamino)-3H-isoindol-1-one
CID 167471106
3-(7-amino-5-deuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 88575829
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid
CID 139147305
(3R)-3-deuterio-3-[7-[(3-fluorophenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817485
3-(7-amino-4,5-dideuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 46865765
4-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3H-isoindol-1-one
CID 155027116

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 58525684) is 4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is [2H]C1(N2Cc3c(N)cccc3C2=O)CCC(=C)NC1=O.
What is the InChIKey of 4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is PSCKACLVTVMCPP-UQBWLURTSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-8-5-6-12(13(18)16-8)17-7-10-9(14(17)19)3-2-4-11(10)15/h2-4,12H,1,5-7,15H2,(H,16,18)/i12D.
What are the key properties of 4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 258.30 g/mol, XLogP of 1.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 58525684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).