3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H36N4O3 — CID 175995384

IUPAC3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCCCN(c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C1CCC(CN)CC1
InChIInChI=1S/C25H36N4O3/c1-2-3-4-14-28(18-10-8-17(15-26)9-11-18)21-7-5-6-19-20(21)16-29(25(19)32)22-12-13-23(30)27-24(22)31/h5-7,17-18,22H,2-4,8-16,26H2,1H3,(H,27,30,31)
InChIKeyMUMUGFRDDNTKIK-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.96
Rot. Bonds8

About 3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175995384) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID175995384
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCCCN(c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C1CCC(CN)CC1
InChIInChI=1S/C25H36N4O3/c1-2-3-4-14-28(18-10-8-17(15-26)9-11-18)21-7-5-6-19-20(21)16-29(25(19)32)22-12-13-23(30)27-24(22)31/h5-7,17-18,22H,2-4,8-16,26H2,1H3,(H,27,30,31)
InChIKeyMUMUGFRDDNTKIK-UHFFFAOYSA-N
XLogP2.96
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.96
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'}

Analyze 3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[[(1R,3R)-3-(aminomethyl)cyclopentyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701967
3-[7-[(4-aminocyclohexyl)-(3-morpholin-4-ylpropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175995483
3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701920
3-[7-[[(1R,3S)-3-(2-aminoacetyl)cyclopentyl]-(2-cyclopropylethyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176781317
3-[7-[4-aminobutyl(3-aminopropyl)amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 170701919
3-[7-[2-cyclopropylethyl-[4-(1,3-difluoropropan-2-ylamino)cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175995459
3-[7-[2-cyclopropylethyl-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175995391
(3R)-3-[7-[[(1R)-1-[4-(aminomethyl)cyclohexyl]pentyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170701900
N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-propylamino]butyl]acetamide
CID 170702070
[tert-butyl-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino] hexanoate
CID 175565696
3-[7-[2-cyclopropylethyl-[4-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]cyclohexyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;bis(2,2,2-trifluoroacetic acid)
CID 175995368
3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733949

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175995384) is 3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCCCCN(c1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C1CCC(CN)CC1.
What is the InChIKey of 3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MUMUGFRDDNTKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-2-3-4-14-28(18-10-8-17(15-26)9-11-18)21-7-5-6-19-20(21)16-29(25(19)32)22-12-13-23(30)27-24(22)31/h5-7,17-18,22H,2-4,8-16,26H2,1H3,(H,27,30,31).
What are the key properties of 3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 440.59 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-(aminomethyl)cyclohexyl]-pentylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175995384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).