ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate

C23H25F3N4O3 — CID 134219310

IUPACethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate
SMILESCCOC(=O)CN(N)/C=C(\N)C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C23H25F3N4O3/c1-2-33-21(31)14-30(28)13-20(27)22(32)29-10-9-16-3-4-17(11-18(16)12-29)15-5-7-19(8-6-15)23(24,25)26/h3-8,11,13H,2,9-10,12,14,27-28H2,1H3/b20-13-
InChIKeyYSXVAKIVWXIJHD-MOSHPQCFSA-N
MW462.47 g/mol
LogP2.80
Rot. Bonds6

About ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate

ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate (PubChem CID 134219310) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate
PubChem CID134219310
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Nameethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate
SMILESCCOC(=O)CN(N)/C=C(\N)C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1
InChIInChI=1S/C23H25F3N4O3/c1-2-33-21(31)14-30(28)13-20(27)22(32)29-10-9-16-3-4-17(11-18(16)12-29)15-5-7-19(8-6-15)23(24,25)26/h3-8,11,13H,2,9-10,12,14,27-28H2,1H3/b20-13-
InChIKeyYSXVAKIVWXIJHD-MOSHPQCFSA-N
XLogP2.80
TPSA101.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate?
The IUPAC name of ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate (CID 134219310) is ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate.
What is the SMILES notation for ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate?
The canonical SMILES for ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate is CCOC(=O)CN(N)/C=C(\N)C(=O)N1CCc2ccc(-c3ccc(C(F)(F)F)cc3)cc2C1.
What is the InChIKey of ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate?
The InChIKey is YSXVAKIVWXIJHD-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H25F3N4O3/c1-2-33-21(31)14-30(28)13-20(27)22(32)29-10-9-16-3-4-17(11-18(16)12-29)15-5-7-19(8-6-15)23(24,25)26/h3-8,11,13H,2,9-10,12,14,27-28H2,1H3/b20-13-.
What are the key properties of ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate?
ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate has a molecular weight of 462.47 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[amino-[(Z)-2-amino-3-oxo-3-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-1-enyl]amino]acetate is sourced from PubChem (CID 134219310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).