2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C21H27N3O3 — CID 110667092

IUPAC2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C21H27N3O3/c25-19(15-24-20(26)17-7-3-4-8-18(17)21(24)27)23-13-9-16(10-14-23)22-11-5-1-2-6-12-22/h3-4,7-8,16H,1-2,5-6,9-15H2
InChIKeyHJAPWXYRXGJSTL-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.15
Rot. Bonds3

About 2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 110667092) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID110667092
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCC(N2CCCCCC2)CC1
InChIInChI=1S/C21H27N3O3/c25-19(15-24-20(26)17-7-3-4-8-18(17)21(24)27)23-13-9-16(10-14-23)22-11-5-1-2-6-12-22/h3-4,7-8,16H,1-2,5-6,9-15H2
InChIKeyHJAPWXYRXGJSTL-UHFFFAOYSA-N
XLogP2.15
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-benzoylpiperidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 2738645
2-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178372
methyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxylate
CID 717639
2-[2-[4-(methylamino)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119562529
2-[2-(3-methylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110749728
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9017520
2-[2-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 784159
1-[4-(azepan-1-yl)piperidin-1-yl]-2-phenylethanone
CID 1121449
3-methylidene-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindol-1-one
CID 47132389
2-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 119519454
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
2-[2-[16-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2829028

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 110667092) is 2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)N1CCC(N2CCCCCC2)CC1.
What is the InChIKey of 2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is HJAPWXYRXGJSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c25-19(15-24-20(26)17-7-3-4-8-18(17)21(24)27)23-13-9-16(10-14-23)22-11-5-1-2-6-12-22/h3-4,7-8,16H,1-2,5-6,9-15H2.
What are the key properties of 2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 369.47 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(azepan-1-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 110667092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).