(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide

C25H26F3N5O — CID 171089682

IUPAC(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide
SMILESCc1ccc(C/N=C/C(=C\N)C(=O)NCc2c(C)cc3c(N)nccc3c2C)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O/c1-14-4-5-17(9-22(14)25(26,27)28)11-31-12-18(10-29)24(34)33-13-21-15(2)8-20-19(16(21)3)6-7-32-23(20)30/h4-10,12H,11,13,29H2,1-3H3,(H2,30,32)(H,33,34)/b18-10+,31-12+
InChIKeyOVTXGYQQEBTXFD-GGPWNGEQSA-N
MW469.51 g/mol
LogP4.49
Rot. Bonds6

About (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide

(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide (PubChem CID 171089682) has the molecular formula C25H26F3N5O and a molecular weight of 469.51 g/mol. Its IUPAC name is (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide
PubChem CID171089682
Molecular FormulaC25H26F3N5O
Molecular Weight469.51 g/mol
Exact Mass469.21
IUPAC Name(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide
SMILESCc1ccc(C/N=C/C(=C\N)C(=O)NCc2c(C)cc3c(N)nccc3c2C)cc1C(F)(F)F
InChIInChI=1S/C25H26F3N5O/c1-14-4-5-17(9-22(14)25(26,27)28)11-31-12-18(10-29)24(34)33-13-21-15(2)8-20-19(16(21)3)6-7-32-23(20)30/h4-10,12H,11,13,29H2,1-3H3,(H2,30,32)(H,33,34)/b18-10+,31-12+
InChIKeyOVTXGYQQEBTXFD-GGPWNGEQSA-N
XLogP4.49
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide?
The IUPAC name of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide (CID 171089682) is (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide is Cc1ccc(C/N=C/C(=C\N)C(=O)NCc2c(C)cc3c(N)nccc3c2C)cc1C(F)(F)F.
What is the InChIKey of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide?
The InChIKey is OVTXGYQQEBTXFD-GGPWNGEQSA-N. The full InChI is InChI=1S/C25H26F3N5O/c1-14-4-5-17(9-22(14)25(26,27)28)11-31-12-18(10-29)24(34)33-13-21-15(2)8-20-19(16(21)3)6-7-32-23(20)30/h4-10,12H,11,13,29H2,1-3H3,(H2,30,32)(H,33,34)/b18-10+,31-12+.
What are the key properties of (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide?
(E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide has a molecular weight of 469.51 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-2-[[4-methyl-3-(trifluoromethyl)phenyl]methyliminomethyl]prop-2-enamide is sourced from PubChem (CID 171089682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).