3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H31N3O4 — CID 156735812

IUPAC3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCCCCCOCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H31N3O4/c23-12-3-1-2-4-13-29-14-6-8-16-7-5-9-17-18(16)15-25(22(17)28)19-10-11-20(26)24-21(19)27/h5,7,9,19H,1-4,6,8,10-15,23H2,(H,24,26,27)
InChIKeyWHFNMDNVSSRWAP-UHFFFAOYSA-N
MW401.51 g/mol
LogP1.92
Rot. Bonds11

About 3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156735812) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID156735812
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCCCCCOCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H31N3O4/c23-12-3-1-2-4-13-29-14-6-8-16-7-5-9-17-18(16)15-25(22(17)28)19-10-11-20(26)24-21(19)27/h5,7,9,19H,1-4,6,8,10-15,23H2,(H,24,26,27)
InChIKeyWHFNMDNVSSRWAP-UHFFFAOYSA-N
XLogP1.92
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292375
3-[7-[3-[2-[3-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 149278520
2-[2-[6-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexoxy]ethoxy]ethyl carbamate
CID 174979530
3-[7-[3-[2-(2-hydroxyethoxy)ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292389
3-[7-[3-(2-methoxyethoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 147558760
3-[7-(5-iodopentyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172548311
3-[7-(4-bromobutyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155292459
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]ethyl formate
CID 163808810
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanoic acid
CID 156735808
3-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]cyclobutane-1-carboxylic acid
CID 156735816
tert-butyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-N-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propyl]carbamate
CID 162489568
3-[7-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 131999712

Frequently Asked Questions

What is the IUPAC name of 3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156735812) is 3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCCCCCCOCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WHFNMDNVSSRWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c23-12-3-1-2-4-13-29-14-6-8-16-7-5-9-17-18(16)15-25(22(17)28)19-10-11-20(26)24-21(19)27/h5,7,9,19H,1-4,6,8,10-15,23H2,(H,24,26,27).
What are the key properties of 3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 401.51 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[3-(6-aminohexoxy)propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156735812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).