(E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

C27H30N2O7 — CID 21078051

IUPAC(E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESCOc1cccc(C(=O)CN2CCC(CN3Cc4ccccc4C3=O)CC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H26N2O3.C4H4O4/c1-28-20-7-4-6-18(13-20)22(26)16-24-11-9-17(10-12-24)14-25-15-19-5-2-3-8-21(19)23(25)27;5-3(6)1-2-4(7)8/h2-8,13,17H,9-12,14-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHSBRSMANXGGQME-WLHGVMLRSA-N
MW494.54 g/mol
LogP2.96
Rot. Bonds8

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

(E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 21078051) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID21078051
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name(E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESCOc1cccc(C(=O)CN2CCC(CN3Cc4ccccc4C3=O)CC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H26N2O3.C4H4O4/c1-28-20-7-4-6-18(13-20)22(26)16-24-11-9-17(10-12-24)14-25-15-19-5-2-3-8-21(19)23(25)27;5-3(6)1-2-4(7)8/h2-8,13,17H,9-12,14-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHSBRSMANXGGQME-WLHGVMLRSA-N
XLogP2.96
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69370600
2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077962
but-2-enedioic acid;2-[[1-[2-(4-methylphenoxy)ethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69372874
2-(4-aminopiperidin-1-yl)-1-(3-methoxyphenyl)ethanone
CID 56828695
2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 135128584
(E)-but-2-enedioic acid;2-[[1-(2-naphthalen-1-ylethyl)piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077970
(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-fluorophenyl)sulfanylethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69371267
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-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078000
2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077957
4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 82121920

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of (E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 21078051) is (E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for (E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is COc1cccc(C(=O)CN2CCC(CN3Cc4ccccc4C3=O)CC2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is HSBRSMANXGGQME-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H26N2O3.C4H4O4/c1-28-20-7-4-6-18(13-20)22(26)16-24-11-9-17(10-12-24)14-25-15-19-5-2-3-8-21(19)23(25)27;5-3(6)1-2-4(7)8/h2-8,13,17H,9-12,14-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
(E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 494.54 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 21078051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).