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

C27H30N2O6 — CID 69370600

IUPACbut-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESCc1cccc(C(=O)CN2CCC(CN3Cc4ccccc4C3=O)CC2)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H26N2O2.C4H4O4/c1-17-5-4-7-19(13-17)22(26)16-24-11-9-18(10-12-24)14-25-15-20-6-2-3-8-21(20)23(25)27;5-3(6)1-2-4(7)8/h2-8,13,18H,9-12,14-16H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyOFYHMYZKEFVXTH-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.26
Rot. Bonds7

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

but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 69370600) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID69370600
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Namebut-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESCc1cccc(C(=O)CN2CCC(CN3Cc4ccccc4C3=O)CC2)c1.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H26N2O2.C4H4O4/c1-17-5-4-7-19(13-17)22(26)16-24-11-9-18(10-12-24)14-25-15-20-6-2-3-8-21(20)23(25)27;5-3(6)1-2-4(7)8/h2-8,13,18H,9-12,14-16H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyOFYHMYZKEFVXTH-UHFFFAOYSA-N
XLogP3.26
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.26
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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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 69370600) is but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is Cc1cccc(C(=O)CN2CCC(CN3Cc4ccccc4C3=O)CC2)c1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is OFYHMYZKEFVXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2.C4H4O4/c1-17-5-4-7-19(13-17)22(26)16-24-11-9-18(10-12-24)14-25-15-20-6-2-3-8-21(20)23(25)27;5-3(6)1-2-4(7)8/h2-8,13,18H,9-12,14-16H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 478.55 g/mol, XLogP of 3.26, 7 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-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 69370600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).