methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate

C26H33NO4 — CID 66987722

IUPACmethyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
SMILESCOC(=O)CCCCC=C(COc1cccc2ccccc12)C(=O)NC1CCCCC1
InChIInChI=1S/C26H33NO4/c1-30-25(28)18-7-2-4-12-21(26(29)27-22-14-5-3-6-15-22)19-31-24-17-10-13-20-11-8-9-16-23(20)24/h8-13,16-17,22H,2-7,14-15,18-19H2,1H3,(H,27,29)
InChIKeyJQULEDVIIBSAPE-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.33
Rot. Bonds10

About methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate

methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate (PubChem CID 66987722) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate.

Molecular Properties

Compound Namemethyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
PubChem CID66987722
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Namemethyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
SMILESCOC(=O)CCCCC=C(COc1cccc2ccccc12)C(=O)NC1CCCCC1
InChIInChI=1S/C26H33NO4/c1-30-25(28)18-7-2-4-12-21(26(29)27-22-14-5-3-6-15-22)19-31-24-17-10-13-20-11-8-9-16-23(20)24/h8-13,16-17,22H,2-7,14-15,18-19H2,1H3,(H,27,29)
InChIKeyJQULEDVIIBSAPE-UHFFFAOYSA-N
XLogP5.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.33
H-Bond Donors ≤ 51
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 methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate 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

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
methyl (E)-8-(furan-2-ylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 141170931
(E)-8-[(1-ethylpyrrolidin-3-yl)amino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoic acid
CID 66987194
methyl (E)-8-[2-[di(propan-2-yl)amino]ethylamino]-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate
CID 66987892
N'-hydroxy-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enediamide
CID 90937867
(E)-N-(1-ethylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225890
(E)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)-N-(1-propan-2-ylpiperidin-4-yl)oct-2-enediamide
CID 87225825
(E)-N-(1-cyclopropylpiperidin-4-yl)-2-(naphthalen-1-yloxymethyl)-N'-(oxan-2-yloxy)oct-2-enediamide
CID 87225987
(E)-2-(naphthalen-1-yloxymethyl)-N-(1-propan-2-ylpyrrolidin-3-yl)oct-2-enamide
CID 141170921
3-[[(E)-2-(naphthalen-1-yloxymethyl)-8-(oxan-2-yloxyamino)-8-oxooct-2-enoyl]amino]pyrrolidine-1-carboxylic acid
CID 87452619

Frequently Asked Questions

What is the IUPAC name of methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The IUPAC name of methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate (CID 66987722) is methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate.
What is the SMILES notation for methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The canonical SMILES for methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate is COC(=O)CCCCC=C(COc1cccc2ccccc12)C(=O)NC1CCCCC1.
What is the InChIKey of methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
The InChIKey is JQULEDVIIBSAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4/c1-30-25(28)18-7-2-4-12-21(26(29)27-22-14-5-3-6-15-22)19-31-24-17-10-13-20-11-8-9-16-23(20)24/h8-13,16-17,22H,2-7,14-15,18-19H2,1H3,(H,27,29).
What are the key properties of methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate?
methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate has a molecular weight of 423.55 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(cyclohexylamino)-7-(naphthalen-1-yloxymethyl)-8-oxooct-6-enoate is sourced from PubChem (CID 66987722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).