(E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid

C26H32N2O4 — CID 66987129

IUPAC(E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid
SMILESO=C(O)CCCC/C=C(\COc1ccc2ccccc2c1)C(=O)NC1CCN(C2CC2)C1
InChIInChI=1S/C26H32N2O4/c29-25(30)9-3-1-2-8-21(26(31)27-22-14-15-28(17-22)23-11-12-23)18-32-24-13-10-19-6-4-5-7-20(19)16-24/h4-8,10,13,16,22-23H,1-3,9,11-12,14-15,17-18H2,(H,27,31)(H,29,30)/b21-8+
InChIKeyXVYYAZNKSIJNCX-ODCIPOBUSA-N
MW436.55 g/mol
LogP4.14
Rot. Bonds11

About (E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid

(E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid (PubChem CID 66987129) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid.

Molecular Properties

Compound Name(E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid
PubChem CID66987129
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid
SMILESO=C(O)CCCC/C=C(\COc1ccc2ccccc2c1)C(=O)NC1CCN(C2CC2)C1
InChIInChI=1S/C26H32N2O4/c29-25(30)9-3-1-2-8-21(26(31)27-22-14-15-28(17-22)23-11-12-23)18-32-24-13-10-19-6-4-5-7-20(19)16-24/h4-8,10,13,16,22-23H,1-3,9,11-12,14-15,17-18H2,(H,27,31)(H,29,30)/b21-8+
InChIKeyXVYYAZNKSIJNCX-ODCIPOBUSA-N
XLogP4.14
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.14
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)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-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-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225987
N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide
CID 90937867
(E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide
CID 141170921
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
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
N-[(1-cyclopentylpiperidin-4-yl)methyl]-2-naphthalen-2-yloxyacetamide
CID 16895598
methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987722
1-(4-cyclopentylpiperazin-1-yl)-2-naphthalen-2-yloxyethanone;oxalic acid
CID 2880120
2-(4-chloronaphthalen-1-yl)oxy-N-[(3R)-1-cyclopropylpyrrolidin-3-yl]acetamide
CID 95350250
N-[(3S)-1-cyclopropylpyrrolidin-3-yl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 94794742

Frequently Asked Questions

What is the IUPAC name of (E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid?
The IUPAC name of (E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid (CID 66987129) is (E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid.
What is the SMILES notation for (E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid?
The canonical SMILES for (E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid is O=C(O)CCCC/C=C(\COc1ccc2ccccc2c1)C(=O)NC1CCN(C2CC2)C1.
What is the InChIKey of (E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid?
The InChIKey is XVYYAZNKSIJNCX-ODCIPOBUSA-N. The full InChI is InChI=1S/C26H32N2O4/c29-25(30)9-3-1-2-8-21(26(31)27-22-14-15-28(17-22)23-11-12-23)18-32-24-13-10-19-6-4-5-7-20(19)16-24/h4-8,10,13,16,22-23H,1-3,9,11-12,14-15,17-18H2,(H,27,31)(H,29,30)/b21-8+.
What are the key properties of (E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid?
(E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid has a molecular weight of 436.55 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-[(1-cyclopropylpyrrolidin-3-yl)amino]-7-(naphthalen-2-yloxymethyl)-8-oxooct-6-enoic acid is sourced from PubChem (CID 66987129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).