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

C29H41F3N6O3S — CID 88890233

IUPACN'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C29H41F3N6O3S/c1-20(21(2)38-12-7-22-5-6-24(29(30,31)32)17-23(22)18-38)27(34-19-33)28(39)37-15-10-26(11-16-37)36-13-8-25(9-14-36)35(3)42(4,40)41/h5-6,17,19,25-26H,2,7-16,18H2,1,3-4H3,(H2,33,34)/b27-20-
InChIKeyCYZJPOGLJXFPCX-OOAXWGSJSA-N
MW610.75 g/mol
LogP3.18
Rot. Bonds7

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

N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide (PubChem CID 88890233) has the molecular formula C29H41F3N6O3S and a molecular weight of 610.75 g/mol. Its IUPAC name is N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide
PubChem CID88890233
Molecular FormulaC29H41F3N6O3S
Molecular Weight610.75 g/mol
Exact Mass610.29
IUPAC NameN'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide
SMILESC=C(/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C29H41F3N6O3S/c1-20(21(2)38-12-7-22-5-6-24(29(30,31)32)17-23(22)18-38)27(34-19-33)28(39)37-15-10-26(11-16-37)36-13-8-25(9-14-36)35(3)42(4,40)41/h5-6,17,19,25-26H,2,7-16,18H2,1,3-4H3,(H2,33,34)/b27-20-
InChIKeyCYZJPOGLJXFPCX-OOAXWGSJSA-N
XLogP3.18
TPSA102.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.75
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
The IUPAC name of N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide (CID 88890233) is N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide.
What is the SMILES notation for N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
The canonical SMILES for N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide is C=C(/C(C)=C(\N=C\N)C(=O)N1CCC(N2CCC(N(C)S(C)(=O)=O)CC2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
The InChIKey is CYZJPOGLJXFPCX-OOAXWGSJSA-N. The full InChI is InChI=1S/C29H41F3N6O3S/c1-20(21(2)38-12-7-22-5-6-24(29(30,31)32)17-23(22)18-38)27(34-19-33)28(39)37-15-10-26(11-16-37)36-13-8-25(9-14-36)35(3)42(4,40)41/h5-6,17,19,25-26H,2,7-16,18H2,1,3-4H3,(H2,33,34)/b27-20-.
What are the key properties of N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide has a molecular weight of 610.75 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-3-methyl-1-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88890233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).