ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane

C36H50N4O6 — CID 142327525

IUPACethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane
SMILESCC.CCC.CCCC(C(=O)NC=O)N1C(=O)c2ccc(N3CCC(COC4CCN(c5ccc(C=O)cc5)C4)CC3)cc2C1=O
InChIInChI=1S/C31H36N4O6.C3H8.C2H6/c1-2-3-28(29(38)32-20-37)35-30(39)26-9-8-24(16-27(26)31(35)40)33-13-10-22(11-14-33)19-41-25-12-15-34(17-25)23-6-4-21(18-36)5-7-23;1-3-2;1-2/h4-9,16,18,20,22,25,28H,2-3,10-15,17,19H2,1H3,(H,32,37,38);3H2,1-2H3;1-2H3
InChIKeyPFZOEPYILNHHKS-UHFFFAOYSA-N
MW634.82 g/mol
LogP5.49
Rot. Bonds11

About ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane

ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane (PubChem CID 142327525) has the molecular formula C36H50N4O6 and a molecular weight of 634.82 g/mol. Its IUPAC name is ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane.

Molecular Properties

Compound Nameethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane
PubChem CID142327525
Molecular FormulaC36H50N4O6
Molecular Weight634.82 g/mol
Exact Mass634.37
IUPAC Nameethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane
SMILESCC.CCC.CCCC(C(=O)NC=O)N1C(=O)c2ccc(N3CCC(COC4CCN(c5ccc(C=O)cc5)C4)CC3)cc2C1=O
InChIInChI=1S/C31H36N4O6.C3H8.C2H6/c1-2-3-28(29(38)32-20-37)35-30(39)26-9-8-24(16-27(26)31(35)40)33-13-10-22(11-14-33)19-41-25-12-15-34(17-25)23-6-4-21(18-36)5-7-23;1-3-2;1-2/h4-9,16,18,20,22,25,28H,2-3,10-15,17,19H2,1H3,(H,32,37,38);3H2,1-2H3;1-2H3
InChIKeyPFZOEPYILNHHKS-UHFFFAOYSA-N
XLogP5.49
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.82
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane with MolForge

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Related Compounds

2-[5-[3-[[4-[[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]methyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
CID 163294184
ethane;N-formyl-2-(4-methyl-1,3-dioxoisoindol-2-yl)pentanamide
CID 156711593
8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite
CID 134581873
2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 155178131
2-[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]oxyacetic acid
CID 171800237
ethane;N-formyl-2-(2-oxo-6-piperidin-4-ylbenzo[cd]indol-1-yl)pentanamide
CID 167471306
ethyl 4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methoxy]piperidine-1-carboxylate
CID 178161175
2-(6-amino-3-oxo-1H-isoindol-2-yl)-N-formylpentanamide
CID 166694732
N-[(1S)-1-cyclobutyl-2-(ethylamino)ethyl]-5-[(3S)-3-(cyclopropylmethoxy)pyrrolidin-1-yl]-1H-indazole-3-carboxamide
CID 71198838
4-[[1-(4-formylphenyl)piperidin-4-yl]methyl]benzoic acid
CID 174842373
4-[4-(4-ethylpiperidin-1-yl)phenyl]-N-formylpentanamide
CID 166947852
5-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(2-trimethylsilylethoxymethyl)-1,3-dihydroindazole-3-carboxylic acid
CID 68612698

Frequently Asked Questions

What is the IUPAC name of ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane?
The IUPAC name of ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane (CID 142327525) is ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane.
What is the SMILES notation for ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane?
The canonical SMILES for ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane is CC.CCC.CCCC(C(=O)NC=O)N1C(=O)c2ccc(N3CCC(COC4CCN(c5ccc(C=O)cc5)C4)CC3)cc2C1=O.
What is the InChIKey of ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane?
The InChIKey is PFZOEPYILNHHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6.C3H8.C2H6/c1-2-3-28(29(38)32-20-37)35-30(39)26-9-8-24(16-27(26)31(35)40)33-13-10-22(11-14-33)19-41-25-12-15-34(17-25)23-6-4-21(18-36)5-7-23;1-3-2;1-2/h4-9,16,18,20,22,25,28H,2-3,10-15,17,19H2,1H3,(H,32,37,38);3H2,1-2H3;1-2H3.
What are the key properties of ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane?
ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane has a molecular weight of 634.82 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-formyl-2-[5-[4-[[1-(4-formylphenyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]-1,3-dioxoisoindol-2-yl]pentanamide;propane is sourced from PubChem (CID 142327525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).