N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide

C30H39F4N5O2 — CID 88890355

IUPACN'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide
SMILESC=C(/C(C)=C(\N=C(\N)C1CC1)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2F)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C30H39F4N5O2/c1-18(19(2)39-11-7-20-5-6-23(30(32,33)34)15-22(20)16-39)27(37-28(35)21-3-4-21)29(40)38-12-8-24(9-13-38)36-26-10-14-41-17-25(26)31/h5-6,15,21,24-26,36H,2-4,7-14,16-17H2,1H3,(H2,35,37)/b27-18-/t25-,26+/m0/s1
InChIKeyUGGJPGDGUJLNHV-JGRVURAGSA-N
MW577.67 g/mol
LogP4.33
Rot. Bonds7

About N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide

N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide (PubChem CID 88890355) has the molecular formula C30H39F4N5O2 and a molecular weight of 577.67 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide
PubChem CID88890355
Molecular FormulaC30H39F4N5O2
Molecular Weight577.67 g/mol
Exact Mass577.30
IUPAC NameN'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide
SMILESC=C(/C(C)=C(\N=C(\N)C1CC1)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2F)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C30H39F4N5O2/c1-18(19(2)39-11-7-20-5-6-23(30(32,33)34)15-22(20)16-39)27(37-28(35)21-3-4-21)29(40)38-12-8-24(9-13-38)36-26-10-14-41-17-25(26)31/h5-6,15,21,24-26,36H,2-4,7-14,16-17H2,1H3,(H2,35,37)/b27-18-/t25-,26+/m0/s1
InChIKeyUGGJPGDGUJLNHV-JGRVURAGSA-N
XLogP4.33
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.67
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide?
The IUPAC name of N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide (CID 88890355) is N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide.
What is the SMILES notation for N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide?
The canonical SMILES for N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide is C=C(/C(C)=C(\N=C(\N)C1CC1)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2F)CC1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide?
The InChIKey is UGGJPGDGUJLNHV-JGRVURAGSA-N. The full InChI is InChI=1S/C30H39F4N5O2/c1-18(19(2)39-11-7-20-5-6-23(30(32,33)34)15-22(20)16-39)27(37-28(35)21-3-4-21)29(40)38-12-8-24(9-13-38)36-26-10-14-41-17-25(26)31/h5-6,15,21,24-26,36H,2-4,7-14,16-17H2,1H3,(H2,35,37)/b27-18-/t25-,26+/m0/s1.
What are the key properties of N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide?
N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide has a molecular weight of 577.67 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-[[(3R,4R)-3-fluorooxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]cyclopropanecarboximidamide is sourced from PubChem (CID 88890355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).