2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde

C27H41N3O3S — CID 166921342

IUPAC2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde
SMILESCN(Cc1c(C=O)cccc1SCCCCCCCCN1CCCCC1)C1CCC(=O)NC1=O
InChIInChI=1S/C27H41N3O3S/c1-29(24-14-15-26(32)28-27(24)33)20-23-22(21-31)12-11-13-25(23)34-19-10-5-3-2-4-7-16-30-17-8-6-9-18-30/h11-13,21,24H,2-10,14-20H2,1H3,(H,28,32,33)
InChIKeyMFFBNIMTDMBKTF-UHFFFAOYSA-N
MW487.71 g/mol
LogP4.65
Rot. Bonds14

About 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde

2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde (PubChem CID 166921342) has the molecular formula C27H41N3O3S and a molecular weight of 487.71 g/mol. Its IUPAC name is 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde.

Molecular Properties

Compound Name2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde
PubChem CID166921342
Molecular FormulaC27H41N3O3S
Molecular Weight487.71 g/mol
Exact Mass487.29
IUPAC Name2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde
SMILESCN(Cc1c(C=O)cccc1SCCCCCCCCN1CCCCC1)C1CCC(=O)NC1=O
InChIInChI=1S/C27H41N3O3S/c1-29(24-14-15-26(32)28-27(24)33)20-23-22(21-31)12-11-13-25(23)34-19-10-5-3-2-4-7-16-30-17-8-6-9-18-30/h11-13,21,24H,2-10,14-20H2,1H3,(H,28,32,33)
InChIKeyMFFBNIMTDMBKTF-UHFFFAOYSA-N
XLogP4.65
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.71
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-methylbenzaldehyde
CID 153393829
3-[[4-[(dicyclopropylmethylamino)methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
CID 166921030
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
N-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]propanamide;ethane
CID 153393794
3-[[3-[[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]methyl]phenyl]methylsulfanyl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
CID 166920927
2-[[2-[8-[4-(4-fluorophenyl)piperazin-1-yl]octylsulfanyl]-6-formylphenyl]methyl-methylamino]pentanedial
CID 166921225
N-(2,6-dioxopiperidin-3-yl)-2-formyl-6-(5-hydroxypentyl)-N-methylbenzamide
CID 170109243
3-[7-[7-(3-hydroxyazetidin-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689829
3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689464
1-[2-[2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylanilino]acetyl]-N-[2-fluoro-3-[(4-oxopiperidin-1-yl)sulfanylmethyl]phenyl]piperidine-4-carboxamide
CID 167471547
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-[[(E)-2-methylbut-1-en-3-ynoxy]methylamino]benzaldehyde
CID 153393843
3-[7-(8-morpholin-4-yloctylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162427128

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde?
The IUPAC name of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde (CID 166921342) is 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde.
What is the SMILES notation for 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde?
The canonical SMILES for 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde is CN(Cc1c(C=O)cccc1SCCCCCCCCN1CCCCC1)C1CCC(=O)NC1=O.
What is the InChIKey of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde?
The InChIKey is MFFBNIMTDMBKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O3S/c1-29(24-14-15-26(32)28-27(24)33)20-23-22(21-31)12-11-13-25(23)34-19-10-5-3-2-4-7-16-30-17-8-6-9-18-30/h11-13,21,24H,2-10,14-20H2,1H3,(H,28,32,33).
What are the key properties of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde?
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde has a molecular weight of 487.71 g/mol, XLogP of 4.65, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-(8-piperidin-1-yloctylsulfanyl)benzaldehyde is sourced from PubChem (CID 166921342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).