3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H30N4O3 — CID 167727412

IUPAC3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCC(N)CCCNCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H30N4O3/c1-2-4-16(22)5-3-10-23-12-14-6-7-17-15(11-14)13-25(21(17)28)18-8-9-19(26)24-20(18)27/h6-7,11,16,18,23H,2-5,8-10,12-13,22H2,1H3,(H,24,26,27)
InChIKeyPSWOZIAPMDDZQN-UHFFFAOYSA-N
MW386.50 g/mol
LogP1.44
Rot. Bonds9

About 3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167727412) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167727412
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCC(N)CCCNCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H30N4O3/c1-2-4-16(22)5-3-10-23-12-14-6-7-17-15(11-14)13-25(21(17)28)18-8-9-19(26)24-20(18)27/h6-7,11,16,18,23H,2-5,8-10,12-13,22H2,1H3,(H,24,26,27)
InChIKeyPSWOZIAPMDDZQN-UHFFFAOYSA-N
XLogP1.44
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.44
H-Bond Donors ≤ 53
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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Launch Full Analysis

Related Compounds

3-[6-[[2-(ethylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736726
3-[6-[[2-(3-aminopropoxy)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736385
3-[6-[[(2-amino-2-cyclobutylethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741361
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
3-[5-[(2-aminobutylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718983
3-[6-[[[2-methyl-3-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716765
3-[5-[[[(2S)-2-aminobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730010
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739730
3-[6-[[2-[(2R,4S)-4-methoxypyrrolidin-2-yl]ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741718
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167727412) is 3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCCC(N)CCCNCc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PSWOZIAPMDDZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-2-4-16(22)5-3-10-23-12-14-6-7-17-15(11-14)13-25(21(17)28)18-8-9-19(26)24-20(18)27/h6-7,11,16,18,23H,2-5,8-10,12-13,22H2,1H3,(H,24,26,27).
What are the key properties of 3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 386.50 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-aminoheptylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167727412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).