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

C22H25N3O5 — CID 176709303

IUPACmethyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2C2CCC(NC(C)=O)C2)C1=O)C(=O)OC
InChIInChI=1S/C22H25N3O5/c1-12(22(29)30-4)23-20(27)13(2)25-11-19-17(6-5-7-18(19)21(25)28)15-8-9-16(10-15)24-14(3)26/h5-7,15-16H,1-2,8-11H2,3-4H3,(H,23,27)(H,24,26)
InChIKeySHVVAUBPTDXOTL-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.73
Rot. Bonds6

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

methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176709303) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176709303
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namemethyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2C2CCC(NC(C)=O)C2)C1=O)C(=O)OC
InChIInChI=1S/C22H25N3O5/c1-12(22(29)30-4)23-20(27)13(2)25-11-19-17(6-5-7-18(19)21(25)28)15-8-9-16(10-15)24-14(3)26/h5-7,15-16H,1-2,8-11H2,3-4H3,(H,23,27)(H,24,26)
InChIKeySHVVAUBPTDXOTL-UHFFFAOYSA-N
XLogP1.73
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.73
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 methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176709303) is methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)N1Cc2c(cccc2C2CCC(NC(C)=O)C2)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is SHVVAUBPTDXOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-12(22(29)30-4)23-20(27)13(2)25-11-19-17(6-5-7-18(19)21(25)28)15-8-9-16(10-15)24-14(3)26/h5-7,15-16H,1-2,8-11H2,3-4H3,(H,23,27)(H,24,26).
What are the key properties of methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 411.46 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[7-(3-acetamidocyclopentyl)-3-oxo-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176709303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).