ethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide

C21H32N4O4 — CID 170727234

IUPACethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide
SMILESCC.CNC(=O)C(CCC=O)N1Cc2cc(N3CCNCC3)c(OC)cc2C1=O
InChIInChI=1S/C19H26N4O4.C2H6/c1-20-18(25)15(4-3-9-24)23-12-13-10-16(22-7-5-21-6-8-22)17(27-2)11-14(13)19(23)26;1-2/h9-11,15,21H,3-8,12H2,1-2H3,(H,20,25);1-2H3
InChIKeyBUMISCQFFVTAGC-UHFFFAOYSA-N
MW404.51 g/mol
LogP1.18
Rot. Bonds7

About ethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide

ethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide (PubChem CID 170727234) has the molecular formula C21H32N4O4 and a molecular weight of 404.51 g/mol. Its IUPAC name is ethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Nameethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide
PubChem CID170727234
Molecular FormulaC21H32N4O4
Molecular Weight404.51 g/mol
Exact Mass404.24
IUPAC Nameethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide
SMILESCC.CNC(=O)C(CCC=O)N1Cc2cc(N3CCNCC3)c(OC)cc2C1=O
InChIInChI=1S/C19H26N4O4.C2H6/c1-20-18(25)15(4-3-9-24)23-12-13-10-16(22-7-5-21-6-8-22)17(27-2)11-14(13)19(23)26;1-2/h9-11,15,21H,3-8,12H2,1-2H3,(H,20,25);1-2H3
InChIKeyBUMISCQFFVTAGC-UHFFFAOYSA-N
XLogP1.18
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide
CID 170727235
ethane;N-methyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 169161654
N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319
N-methyl-5-oxo-2-[3-oxo-6-(3-oxopropyl)-1H-isoindol-2-yl]pentanamide
CID 163294263
2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 170731571
N,N-dimethyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 134580150
2-[6-[4-(2-azaspiro[3.3]heptan-6-yloxy)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide;ethane
CID 178161675
N-formyl-4-[6-(4-formylpiperazin-1-yl)-5-methoxy-3-oxo-1H-isoindol-2-yl]pentanamide
CID 170070661
2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 167232625
N-methyl-2-(6-methyl-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl)hex-5-enamide
CID 164923758
2-[6-[2-[4-(5-cyano-2-methoxyphenyl)phenyl]propan-2-ylcarbamoylamino]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 176565027
2-(7-amino-3-oxo-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide;ethane
CID 144752994

Frequently Asked Questions

What is the IUPAC name of ethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide?
The IUPAC name of ethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide (CID 170727234) is ethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide.
What is the SMILES notation for ethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide?
The canonical SMILES for ethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide is CC.CNC(=O)C(CCC=O)N1Cc2cc(N3CCNCC3)c(OC)cc2C1=O.
What is the InChIKey of ethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide?
The InChIKey is BUMISCQFFVTAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4.C2H6/c1-20-18(25)15(4-3-9-24)23-12-13-10-16(22-7-5-21-6-8-22)17(27-2)11-14(13)19(23)26;1-2/h9-11,15,21H,3-8,12H2,1-2H3,(H,20,25);1-2H3.
What are the key properties of ethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide?
ethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide has a molecular weight of 404.51 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(5-methoxy-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)-N-methyl-5-oxopentanamide is sourced from PubChem (CID 170727234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).