6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde

C23H32N4O3 — CID 156709745

IUPAC6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde
SMILESCN1CCC(CN2Cc3cc(C=O)c(CN(C)C4CCC(=O)NC4=O)cc3C2)CC1
InChIInChI=1S/C23H32N4O3/c1-25-7-5-16(6-8-25)11-27-13-18-9-17(20(15-28)10-19(18)14-27)12-26(2)21-3-4-22(29)24-23(21)30/h9-10,15-16,21H,3-8,11-14H2,1-2H3,(H,24,29,30)
InChIKeyLRXAUKSJZLKPIH-UHFFFAOYSA-N
MW412.53 g/mol
LogP1.39
Rot. Bonds6

About 6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde

6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde (PubChem CID 156709745) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is 6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde.

Molecular Properties

Compound Name6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde
PubChem CID156709745
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde
SMILESCN1CCC(CN2Cc3cc(C=O)c(CN(C)C4CCC(=O)NC4=O)cc3C2)CC1
InChIInChI=1S/C23H32N4O3/c1-25-7-5-16(6-8-25)11-27-13-18-9-17(20(15-28)10-19(18)14-27)12-26(2)21-3-4-22(29)24-23(21)30/h9-10,15-16,21H,3-8,11-14H2,1-2H3,(H,24,29,30)
InChIKeyLRXAUKSJZLKPIH-UHFFFAOYSA-N
XLogP1.39
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-hydroxybenzaldehyde;ethane
CID 166469610
tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
CID 167300759
5-[4-[[4-(4-aminophenyl)piperazin-1-yl]methyl]piperidin-1-yl]-N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methylbenzamide
CID 176966871
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-methylbenzaldehyde
CID 153393829
9-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[(1-phenylpiperidin-4-yl)methyl]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-8-carbaldehyde;3-methoxy-4-propylphenol;prop-1-ene
CID 170728501
2-chloro-4-[4-[2-[4-[[4-[5-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-fluoro-4-formylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]cyclohexyl]oxybenzonitrile
CID 155219384
3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid
CID 167469905
4-[4-[[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]methyl]piperidin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
CID 174313673
tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 172590476
N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide
CID 167288448
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde
CID 142365328
N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-5-[3-(2-oxoethyl)pyrrolidin-1-yl]benzamide
CID 174298906

Frequently Asked Questions

What is the IUPAC name of 6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde?
The IUPAC name of 6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde (CID 156709745) is 6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde.
What is the SMILES notation for 6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde?
The canonical SMILES for 6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde is CN1CCC(CN2Cc3cc(C=O)c(CN(C)C4CCC(=O)NC4=O)cc3C2)CC1.
What is the InChIKey of 6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde?
The InChIKey is LRXAUKSJZLKPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-25-7-5-16(6-8-25)11-27-13-18-9-17(20(15-28)10-19(18)14-27)12-26(2)21-3-4-22(29)24-23(21)30/h9-10,15-16,21H,3-8,11-14H2,1-2H3,(H,24,29,30).
What are the key properties of 6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde?
6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde has a molecular weight of 412.53 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde is sourced from PubChem (CID 156709745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).