ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate

C31H29F3N2O3 — CID 135027608

IUPACethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](Cc2ccc(C(F)(F)F)cc2)N(C(=O)c2ccccc2)N2CCc3ccccc3[C@@H]12
InChIInChI=1S/C31H29F3N2O3/c1-2-39-28(37)17-16-26-27(20-21-12-14-24(15-13-21)31(32,33)34)36(30(38)23-9-4-3-5-10-23)35-19-18-22-8-6-7-11-25(22)29(26)35/h3-17,26-27,29H,2,18-20H2,1H3/b17-16+/t26-,27-,29+/m1/s1
InChIKeyLVDCPAUUIZPXHH-IMSROMNESA-N
MW534.58 g/mol
LogP6.02
Rot. Bonds6

About ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate

ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate (PubChem CID 135027608) has the molecular formula C31H29F3N2O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate
PubChem CID135027608
Molecular FormulaC31H29F3N2O3
Molecular Weight534.58 g/mol
Exact Mass534.21
IUPAC Nameethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@@H]1[C@@H](Cc2ccc(C(F)(F)F)cc2)N(C(=O)c2ccccc2)N2CCc3ccccc3[C@@H]12
InChIInChI=1S/C31H29F3N2O3/c1-2-39-28(37)17-16-26-27(20-21-12-14-24(15-13-21)31(32,33)34)36(30(38)23-9-4-3-5-10-23)35-19-18-22-8-6-7-11-25(22)29(26)35/h3-17,26-27,29H,2,18-20H2,1H3/b17-16+/t26-,27-,29+/m1/s1
InChIKeyLVDCPAUUIZPXHH-IMSROMNESA-N
XLogP6.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate (CID 135027608) is ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate is CCOC(=O)/C=C/[C@@H]1[C@@H](Cc2ccc(C(F)(F)F)cc2)N(C(=O)c2ccccc2)N2CCc3ccccc3[C@@H]12.
What is the InChIKey of ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate?
The InChIKey is LVDCPAUUIZPXHH-IMSROMNESA-N. The full InChI is InChI=1S/C31H29F3N2O3/c1-2-39-28(37)17-16-26-27(20-21-12-14-24(15-13-21)31(32,33)34)36(30(38)23-9-4-3-5-10-23)35-19-18-22-8-6-7-11-25(22)29(26)35/h3-17,26-27,29H,2,18-20H2,1H3/b17-16+/t26-,27-,29+/m1/s1.
What are the key properties of ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate?
ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate has a molecular weight of 534.58 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1R,2R,10bR)-3-benzoyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinolin-1-yl]prop-2-enoate is sourced from PubChem (CID 135027608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).