ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate

C30H30N2O3 — CID 57384186

IUPACethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)/C(Cc1ccc(C)cc1)=C1\CC2c3ccccc3CCN2N1C(=O)c1ccccc1
InChIInChI=1S/C30H30N2O3/c1-3-35-30(34)26(19-22-15-13-21(2)14-16-22)28-20-27-25-12-8-7-9-23(25)17-18-31(27)32(28)29(33)24-10-5-4-6-11-24/h4-16,27H,3,17-20H2,1-2H3/b28-26+
InChIKeyXWIBIEQVFXAFMM-BYCLXTJYSA-N
MW466.58 g/mol
LogP5.42
Rot. Bonds5

About ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate

ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate (PubChem CID 57384186) has the molecular formula C30H30N2O3 and a molecular weight of 466.58 g/mol. Its IUPAC name is ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate
PubChem CID57384186
Molecular FormulaC30H30N2O3
Molecular Weight466.58 g/mol
Exact Mass466.23
IUPAC Nameethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate
SMILESCCOC(=O)/C(Cc1ccc(C)cc1)=C1\CC2c3ccccc3CCN2N1C(=O)c1ccccc1
InChIInChI=1S/C30H30N2O3/c1-3-35-30(34)26(19-22-15-13-21(2)14-16-22)28-20-27-25-12-8-7-9-23(25)17-18-31(27)32(28)29(33)24-10-5-4-6-11-24/h4-16,27H,3,17-20H2,1-2H3/b28-26+
InChIKeyXWIBIEQVFXAFMM-BYCLXTJYSA-N
XLogP5.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate?
The IUPAC name of ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate (CID 57384186) is ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate.
What is the SMILES notation for ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate?
The canonical SMILES for ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate is CCOC(=O)/C(Cc1ccc(C)cc1)=C1\CC2c3ccccc3CCN2N1C(=O)c1ccccc1.
What is the InChIKey of ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate?
The InChIKey is XWIBIEQVFXAFMM-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H30N2O3/c1-3-35-30(34)26(19-22-15-13-21(2)14-16-22)28-20-27-25-12-8-7-9-23(25)17-18-31(27)32(28)29(33)24-10-5-4-6-11-24/h4-16,27H,3,17-20H2,1-2H3/b28-26+.
What are the key properties of ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate?
ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate has a molecular weight of 466.58 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3-benzoyl-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-ylidene)-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 57384186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).