methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate

C29H30N2O5 — CID 66987062

IUPACmethyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\COc2cccc3ccccc23)C(=O)NCCCN2CCCC2=O)cc1
InChIInChI=1S/C29H30N2O5/c1-35-29(34)23-14-12-21(13-15-23)19-24(28(33)30-16-6-18-31-17-5-11-27(31)32)20-36-26-10-4-8-22-7-2-3-9-25(22)26/h2-4,7-10,12-15,19H,5-6,11,16-18,20H2,1H3,(H,30,33)/b24-19+
InChIKeyOKJIYMIFFGDYRM-LYBHJNIJSA-N
MW486.57 g/mol
LogP4.22
Rot. Bonds10

About methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate

methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate (PubChem CID 66987062) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate
PubChem CID66987062
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Namemethyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C(\COc2cccc3ccccc23)C(=O)NCCCN2CCCC2=O)cc1
InChIInChI=1S/C29H30N2O5/c1-35-29(34)23-14-12-21(13-15-23)19-24(28(33)30-16-6-18-31-17-5-11-27(31)32)20-36-26-10-4-8-22-7-2-3-9-25(22)26/h2-4,7-10,12-15,19H,5-6,11,16-18,20H2,1H3,(H,30,33)/b24-19+
InChIKeyOKJIYMIFFGDYRM-LYBHJNIJSA-N
XLogP4.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide
CID 142687471
methyl 4-[2-(naphthalen-1-yloxymethyl)-3-oxo-3-(pyridin-3-ylamino)prop-1-enyl]benzoate
CID 142672521
4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-(3-pyrrolidin-1-ylpropylamino)prop-1-enyl]-N-(oxan-2-yloxy)benzamide
CID 118339112
methyl 4-[(Z)-2-(naphthalen-1-yloxymethyl)-3-piperidin-1-ylprop-1-enyl]benzoate
CID 142687999
2-ethoxy-N-[3-(2-oxopyrrolidin-1-yl)propyl]naphthalene-1-carboxamide
CID 17173082
methyl 4-[(E)-2-(bromomethyl)-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 59245026
methyl 4-[(Z)-2-[(cyclohexylamino)methyl]-3-naphthalen-1-yloxyprop-1-enyl]benzoate
CID 140547254
N-hydroxy-4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzamide
CID 142687448
2-methoxy-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 78802433
N-[3-(2-oxopyrrolidin-1-yl)propyl]-N'-phenyloxamide
CID 7541598
(Z)-2-cyano-3-(2-methoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815330
N'-(2-methoxyethyl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxamide
CID 45497345

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate (CID 66987062) is methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate is COC(=O)c1ccc(/C=C(\COc2cccc3ccccc23)C(=O)NCCCN2CCCC2=O)cc1.
What is the InChIKey of methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate?
The InChIKey is OKJIYMIFFGDYRM-LYBHJNIJSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-35-29(34)23-14-12-21(13-15-23)19-24(28(33)30-16-6-18-31-17-5-11-27(31)32)20-36-26-10-4-8-22-7-2-3-9-25(22)26/h2-4,7-10,12-15,19H,5-6,11,16-18,20H2,1H3,(H,30,33)/b24-19+.
What are the key properties of methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate?
methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate has a molecular weight of 486.57 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(naphthalen-1-yloxymethyl)-3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-1-enyl]benzoate is sourced from PubChem (CID 66987062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).