but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

C27H32N2O6 — CID 69372874

IUPACbut-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESCc1ccc(OCCN2CCC(CN3Cc4ccccc4C3=O)CC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H28N2O2.C4H4O4/c1-18-6-8-21(9-7-18)27-15-14-24-12-10-19(11-13-24)16-25-17-20-4-2-3-5-22(20)23(25)26;5-3(6)1-2-4(7)8/h2-9,19H,10-17H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDANBDJAIINQNLW-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.45
Rot. Bonds8

About but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 69372874) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID69372874
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Namebut-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESCc1ccc(OCCN2CCC(CN3Cc4ccccc4C3=O)CC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H28N2O2.C4H4O4/c1-18-6-8-21(9-7-18)27-15-14-24-12-10-19(11-13-24)16-25-17-20-4-2-3-5-22(20)23(25)26;5-3(6)1-2-4(7)8/h2-9,19H,10-17H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyDANBDJAIINQNLW-UHFFFAOYSA-N
XLogP3.45
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-but-2-enedioic acid;2-[[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078113
but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69370600
(E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077970
but-2-enedioic acid;2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69372552
2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate
CID 21078139
(E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078051
but-2-enedioic acid;2-[[1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69371267
2-[[1-(2-phenylsulfanylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078154
2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 135128584
4-fluoro-2-[[1-[2-(4-fluorophenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078228
2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]isoindole
CID 141042142
2-[[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077961

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 69372874) is but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is Cc1ccc(OCCN2CCC(CN3Cc4ccccc4C3=O)CC2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is DANBDJAIINQNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2.C4H4O4/c1-18-6-8-21(9-7-18)27-15-14-24-12-10-19(11-13-24)16-25-17-20-4-2-3-5-22(20)23(25)26;5-3(6)1-2-4(7)8/h2-9,19H,10-17H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 480.56 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 69372874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).