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

C27H36F3N5O2 — CID 88890360

IUPACN'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)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(NC2CCOCC2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H36F3N5O2/c1-18(19(2)35-10-5-20-3-4-22(27(28,29)30)15-21(20)16-35)25(32-17-31)26(36)34-11-6-23(7-12-34)33-24-8-13-37-14-9-24/h3-4,15,17,23-24,33H,2,5-14,16H2,1H3,(H2,31,32)/b25-18-
InChIKeyZLCNMFKMPIPPSC-BWAHOGKJSA-N
MW519.61 g/mol
LogP3.60
Rot. Bonds6

About N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)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-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide (PubChem CID 88890360) has the molecular formula C27H36F3N5O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)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-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide
PubChem CID88890360
Molecular FormulaC27H36F3N5O2
Molecular Weight519.61 g/mol
Exact Mass519.28
IUPAC NameN'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)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(NC2CCOCC2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C27H36F3N5O2/c1-18(19(2)35-10-5-20-3-4-22(27(28,29)30)15-21(20)16-35)25(32-17-31)26(36)34-11-6-23(7-12-34)33-24-8-13-37-14-9-24/h3-4,15,17,23-24,33H,2,5-14,16H2,1H3,(H2,31,32)/b25-18-
InChIKeyZLCNMFKMPIPPSC-BWAHOGKJSA-N
XLogP3.60
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 53.60
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)-3-methyl-1-[4-(oxan-4-ylamino)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-(oxan-4-ylamino)piperidin-1-yl]-1-oxo-4-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]methanimidamide (CID 88890360) is N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)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-(oxan-4-ylamino)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-(oxan-4-ylamino)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(NC2CCOCC2)CC1)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)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 ZLCNMFKMPIPPSC-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H36F3N5O2/c1-18(19(2)35-10-5-20-3-4-22(27(28,29)30)15-21(20)16-35)25(32-17-31)26(36)34-11-6-23(7-12-34)33-24-8-13-37-14-9-24/h3-4,15,17,23-24,33H,2,5-14,16H2,1H3,(H2,31,32)/b25-18-.
What are the key properties of N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)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-(oxan-4-ylamino)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 519.61 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z)-3-methyl-1-[4-(oxan-4-ylamino)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 88890360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).