ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate

C25H39N3O6 — CID 171072812

IUPACethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate
SMILESCC.CC(C)COC=O.CNCCCCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H23N3O4.C5H10O2.C2H6/c1-19-8-2-3-9-25-13-4-5-14-12(10-13)11-21(18(14)24)15-6-7-16(22)20-17(15)23;1-5(2)3-7-4-6;1-2/h4-5,10,15,19H,2-3,6-9,11H2,1H3,(H,20,22,23);4-5H,3H2,1-2H3;1-2H3
InChIKeyTUOJGNVQVOIOGB-UHFFFAOYSA-N
MW477.60 g/mol
LogP2.67
Rot. Bonds10

About ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate

ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate (PubChem CID 171072812) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate.

Molecular Properties

Compound Nameethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate
PubChem CID171072812
Molecular FormulaC25H39N3O6
Molecular Weight477.60 g/mol
Exact Mass477.28
IUPAC Nameethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate
SMILESCC.CC(C)COC=O.CNCCCCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H23N3O4.C5H10O2.C2H6/c1-19-8-2-3-9-25-13-4-5-14-12(10-13)11-21(18(14)24)15-6-7-16(22)20-17(15)23;1-5(2)3-7-4-6;1-2/h4-5,10,15,19H,2-3,6-9,11H2,1H3,(H,20,22,23);4-5H,3H2,1-2H3;1-2H3
InChIKeyTUOJGNVQVOIOGB-UHFFFAOYSA-N
XLogP2.67
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-3-methylbutanamide
CID 174200047
3-[6-(2-bromoethoxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167272836
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 156792030
3-[6-[6-(1H-imidazol-2-ylmethylamino)hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156792169
3-[6-[6-[[6-(diethylamino)-3-pyridinyl]methylamino]hexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156791926
3-[6-[2-[2-(3-hydroxypropoxy)ethoxy]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165380108
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]-N-[2-(3-methylbutoxy)ethyl]acetamide
CID 166910030
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]hexyl]-1-propan-2-ylpyrazole-4-carboxamide
CID 156792138
3-[6-[(4-methylcyclohexyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155331384
3-[3-oxo-6-(2-piperidin-1-ylethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166875832
benzyl N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]pentyl]carbamate
CID 156512176
3-[6-[2-[(2R)-1-ethylpyrrolidin-2-yl]ethoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175297198

Frequently Asked Questions

What is the IUPAC name of ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate?
The IUPAC name of ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate (CID 171072812) is ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate.
What is the SMILES notation for ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate?
The canonical SMILES for ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate is CC.CC(C)COC=O.CNCCCCOc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate?
The InChIKey is TUOJGNVQVOIOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4.C5H10O2.C2H6/c1-19-8-2-3-9-25-13-4-5-14-12(10-13)11-21(18(14)24)15-6-7-16(22)20-17(15)23;1-5(2)3-7-4-6;1-2/h4-5,10,15,19H,2-3,6-9,11H2,1H3,(H,20,22,23);4-5H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate?
ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate has a molecular weight of 477.60 g/mol, XLogP of 2.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[6-[4-(methylamino)butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-methylpropyl formate is sourced from PubChem (CID 171072812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).