methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

C21H25N3O4 — CID 176709121

IUPACmethyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2C2CCN(C)CC2)C1=O)C(=O)OC
InChIInChI=1S/C21H25N3O4/c1-13(21(27)28-4)22-19(25)14(2)24-12-18-16(6-5-7-17(18)20(24)26)15-8-10-23(3)11-9-15/h5-7,15H,1-2,8-12H2,3-4H3,(H,22,25)
InChIKeyPTBJUYNJCZDNQX-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.77
Rot. Bonds5

About methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176709121) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176709121
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namemethyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2C2CCN(C)CC2)C1=O)C(=O)OC
InChIInChI=1S/C21H25N3O4/c1-13(21(27)28-4)22-19(25)14(2)24-12-18-16(6-5-7-17(18)20(24)26)15-8-10-23(3)11-9-15/h5-7,15H,1-2,8-12H2,3-4H3,(H,22,25)
InChIKeyPTBJUYNJCZDNQX-UHFFFAOYSA-N
XLogP1.77
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.77
H-Bond Donors ≤ 51
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 methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176709121) is methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)N1Cc2c(cccc2C2CCN(C)CC2)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is PTBJUYNJCZDNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-13(21(27)28-4)22-19(25)14(2)24-12-18-16(6-5-7-17(18)20(24)26)15-8-10-23(3)11-9-15/h5-7,15H,1-2,8-12H2,3-4H3,(H,22,25).
What are the key properties of methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 383.45 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[7-(1-methylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176709121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).