(E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid

C25H32N2O4 — CID 141170930

IUPAC(E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
SMILESO=C(O)CCCC/C=C(\COc1cccc2ccccc12)C(=O)NCCN1CCCC1
InChIInChI=1S/C25H32N2O4/c28-24(29)14-3-1-2-10-21(25(30)26-15-18-27-16-6-7-17-27)19-31-23-13-8-11-20-9-4-5-12-22(20)23/h4-5,8-13H,1-3,6-7,14-19H2,(H,26,30)(H,28,29)/b21-10+
InChIKeyMGBNYMHNCXUEOM-UFFVCSGVSA-N
MW424.54 g/mol
LogP4.00
Rot. Bonds12

About (E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid

(E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid (PubChem CID 141170930) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid.

Molecular Properties

Compound Name(E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
PubChem CID141170930
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
SMILESO=C(O)CCCC/C=C(\COc1cccc2ccccc12)C(=O)NCCN1CCCC1
InChIInChI=1S/C25H32N2O4/c28-24(29)14-3-1-2-10-21(25(30)26-15-18-27-16-6-7-17-27)19-31-23-13-8-11-20-9-4-5-12-22(20)23/h4-5,8-13H,1-3,6-7,14-19H2,(H,26,30)(H,28,29)/b21-10+
InChIKeyMGBNYMHNCXUEOM-UFFVCSGVSA-N
XLogP4.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid 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

(E)-8-[(1-ethylpyrrolidin-3-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987194
(E)-N-[3-(dimethylamino)propyl]-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide;phosphane
CID 175759899
2-methyl-7-(naphthalen-1-yloxymethyl)-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid
CID 66987025
N-(2-cyclohex-2-en-1-ylethyl)-N'-hydroxy-2-(naphthalen-1-yloxymethyl)oct-2-enediamide
CID 91123826
methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987892
methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987722
N-hydroxy-4-[(E)-3-[2-(4-methylpiperazin-1-yl)ethylamino]-2-(naphthalen-1-yloxymethyl)-3-oxoprop-1-enyl]benzamide
CID 142687471
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-naphthalen-1-yloxyacetamide
CID 39963323
methyl 8-[(1-cyclopentylpiperidin-4-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987647
methyl 8-[[1-(cyclohexylmethyl)pyrrolidin-3-yl]amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987282
N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 74348945
7-[[2-(4-fluorophenyl)ethylamino]methyl]-8-naphthalen-1-yloxyoct-6-enoic acid
CID 66987273

Frequently Asked Questions

What is the IUPAC name of (E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid?
The IUPAC name of (E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid (CID 141170930) is (E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid.
What is the SMILES notation for (E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid?
The canonical SMILES for (E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid is O=C(O)CCCC/C=C(\COc1cccc2ccccc12)C(=O)NCCN1CCCC1.
What is the InChIKey of (E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid?
The InChIKey is MGBNYMHNCXUEOM-UFFVCSGVSA-N. The full InChI is InChI=1S/C25H32N2O4/c28-24(29)14-3-1-2-10-21(25(30)26-15-18-27-16-6-7-17-27)19-31-23-13-8-11-20-9-4-5-12-22(20)23/h4-5,8-13H,1-3,6-7,14-19H2,(H,26,30)(H,28,29)/b21-10+.
What are the key properties of (E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid?
(E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid has a molecular weight of 424.54 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(naphthalen-1-yloxymethyl)-8-oxo-8-(2-pyrrolidin-1-ylethylamino)oct-6-enoic acid is sourced from PubChem (CID 141170930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).