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

C27H36F3N5O2 — CID 88890343

IUPACN'-[(2Z)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-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(N2CCCC(O)C2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H36F3N5O2/c1-18(19(2)34-11-7-20-5-6-22(27(28,29)30)14-21(20)15-34)25(32-17-31)26(37)33-12-8-23(9-13-33)35-10-3-4-24(36)16-35/h5-6,14,17,23-24,36H,2-4,7-13,15-16H2,1H3,(H2,31,32)/b25-18-
InChIKeyYMWAGIVKBBKYDV-BWAHOGKJSA-N
MW519.61 g/mol
LogP3.29
Rot. Bonds5

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

N'-[(2Z)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide (PubChem CID 88890343) has the molecular formula C27H36F3N5O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN'-[(2Z)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide
PubChem CID88890343
Molecular FormulaC27H36F3N5O2
Molecular Weight519.61 g/mol
Exact Mass519.28
IUPAC NameN'-[(2Z)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-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(N2CCCC(O)C2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H36F3N5O2/c1-18(19(2)34-11-7-20-5-6-22(27(28,29)30)14-21(20)15-34)25(32-17-31)26(37)33-12-8-23(9-13-33)35-10-3-4-24(36)16-35/h5-6,14,17,23-24,36H,2-4,7-13,15-16H2,1H3,(H2,31,32)/b25-18-
InChIKeyYMWAGIVKBBKYDV-BWAHOGKJSA-N
XLogP3.29
TPSA85.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 53.29
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-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)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide (CID 88890343) is N'-[(2Z)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-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)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-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)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-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(N2CCCC(O)C2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of N'-[(2Z)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
The InChIKey is YMWAGIVKBBKYDV-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H36F3N5O2/c1-18(19(2)34-11-7-20-5-6-22(27(28,29)30)14-21(20)15-34)25(32-17-31)26(37)33-12-8-23(9-13-33)35-10-3-4-24(36)16-35/h5-6,14,17,23-24,36H,2-4,7-13,15-16H2,1H3,(H2,31,32)/b25-18-.
What are the key properties of N'-[(2Z)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide?
N'-[(2Z)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide has a molecular weight of 519.61 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-methyl-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide is sourced from PubChem (CID 88890343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).