ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate

C30H37N3O4 — CID 66960963

IUPACethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate
SMILESCCOC(=O)/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)CCCNC1CCCc2ccc(OC)cc21
InChIInChI=1S/C30H37N3O4/c1-5-37-30(34)24(16-22-11-14-28(29(17-22)36-4)33-19-21(2)32-20-33)9-7-15-31-27-10-6-8-23-12-13-25(35-3)18-26(23)27/h11-14,16-20,27,31H,5-10,15H2,1-4H3/b24-16-
InChIKeyLIWMGXWFYLVWDL-JLPGSUDCSA-N
MW503.64 g/mol
LogP5.59
Rot. Bonds11

About ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate

ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate (PubChem CID 66960963) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate
PubChem CID66960963
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Nameethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate
SMILESCCOC(=O)/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)CCCNC1CCCc2ccc(OC)cc21
InChIInChI=1S/C30H37N3O4/c1-5-37-30(34)24(16-22-11-14-28(29(17-22)36-4)33-19-21(2)32-20-33)9-7-15-31-27-10-6-8-23-12-13-25(35-3)18-26(23)27/h11-14,16-20,27,31H,5-10,15H2,1-4H3/b24-16-
InChIKeyLIWMGXWFYLVWDL-JLPGSUDCSA-N
XLogP5.59
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate with MolForge

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Related Compounds

ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
CID 66960251
N-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butyl]-2,3-dihydro-1H-inden-1-amine
CID 66960763
N-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-N',N'-dimethylpropane-1,3-diamine
CID 79239077
4-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]butanamide
CID 79366946
(2E)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]heptanamide
CID 71216457
(2,2-dimethoxy-2-pyridin-4-ylethyl) 5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
CID 67067364
5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoic acid;2,2,2-trifluoroacetic acid
CID 66960189
(2E)-1-[4-(2,3-dihydroindol-1-yl)piperidin-1-yl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]butan-1-one
CID 59686502
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
(2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-N-(5-morpholin-4-yl-2,3-dihydro-1H-inden-2-yl)pentanamide
CID 66961095
methyl 4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butanoate
CID 60782387
(E)-N-cyclopropyl-N-(2,3-dihydro-1H-inden-1-yl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-methylprop-2-enamide
CID 87216300

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate?
The IUPAC name of ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate (CID 66960963) is ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate.
What is the SMILES notation for ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate?
The canonical SMILES for ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate is CCOC(=O)/C(=C\c1ccc(-n2cnc(C)c2)c(OC)c1)CCCNC1CCCc2ccc(OC)cc21.
What is the InChIKey of ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate?
The InChIKey is LIWMGXWFYLVWDL-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-5-37-30(34)24(16-22-11-14-28(29(17-22)36-4)33-19-21(2)32-20-33)9-7-15-31-27-10-6-8-23-12-13-25(35-3)18-26(23)27/h11-14,16-20,27,31H,5-10,15H2,1-4H3/b24-16-.
What are the key properties of ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate?
ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate has a molecular weight of 503.64 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]pentanoate is sourced from PubChem (CID 66960963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).