3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione

C21H29N3O4 — CID 169257394

IUPAC3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione
SMILESCCC(C)OCCCCN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O
InChIInChI=1S/C21H29N3O4/c1-3-14(2)28-12-5-4-11-23-19(25)10-9-18(21(23)27)24-13-16-15(20(24)26)7-6-8-17(16)22/h6-8,14,18H,3-5,9-13,22H2,1-2H3
InChIKeyKQKIPEVATMVKDO-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.34
Rot. Bonds8

About 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione

3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione (PubChem CID 169257394) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione
PubChem CID169257394
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione
SMILESCCC(C)OCCCCN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O
InChIInChI=1S/C21H29N3O4/c1-3-14(2)28-12-5-4-11-23-19(25)10-9-18(21(23)27)24-13-16-15(20(24)26)7-6-8-17(16)22/h6-8,14,18H,3-5,9-13,22H2,1-2H3
InChIKeyKQKIPEVATMVKDO-UHFFFAOYSA-N
XLogP2.34
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-pentylpiperidine-2,6-dione
CID 130441941
3-[7-(chloroamino)-3-oxo-1H-isoindol-2-yl]-1-propylpiperidine-2,6-dione
CID 130441969
5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione
CID 123173778
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl propanoate
CID 129190490
4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 159559860
4-amino-2-(1-oxido-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 163486436
N-[2-[4-[3-(7-amino-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidin-1-yl]butoxy]-5-tert-butylphenyl]-1-(2-methoxycyclohexa-1,5-dien-1-yl)-5-methyltriazole-4-carboxamide
CID 169257324
2-[3-(4-amino-1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]ethyl (2S)-2-amino-3-methylbutanoate
CID 89295602
3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-[2-[3-[2-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]propoxy]ethyl]piperidine-2,6-dione
CID 165021577
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
4-amino-2-[1-(2-hydroxyethyl)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;(2S)-2-aminopropanoic acid
CID 160907229
tert-butyl 2-[3-[7-(7-aminoheptylamino)-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidin-1-yl]acetate
CID 171827883

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione?
The IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione (CID 169257394) is 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione.
What is the SMILES notation for 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione?
The canonical SMILES for 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione is CCC(C)OCCCCN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O.
What is the InChIKey of 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione?
The InChIKey is KQKIPEVATMVKDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-3-14(2)28-12-5-4-11-23-19(25)10-9-18(21(23)27)24-13-16-15(20(24)26)7-6-8-17(16)22/h6-8,14,18H,3-5,9-13,22H2,1-2H3.
What are the key properties of 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione?
3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione has a molecular weight of 387.48 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-amino-3-oxo-1H-isoindol-2-yl)-1-(4-butan-2-yloxybutyl)piperidine-2,6-dione is sourced from PubChem (CID 169257394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).