N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide

C32H41F3N6O4 — CID 89394915

About N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide

N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide (PubChem CID 89394915) has the molecular formula C32H41F3N6O4 and a molecular weight of 630.71 g/mol. Its IUPAC name is N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide
• PubChem CID: 89394915
• Molecular Formula: C32H41F3N6O4
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.31
• IUPAC Name: N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide
• SMILES: C=C(/C(C)=C(\N=C(/N)c1cc(C)on1)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1)N1CCc2cc(C(F)(F)F)ccc2C1
• InChI: InChI=1S/C32H41F3N6O4/c1-19-15-27(39-45-19)30(36)38-29(31(42)40-12-8-25(9-13-40)37-26-10-14-44-18-28(26)43-4)20(2)21(3)41-11-7-22-16-24(32(33,34)35)6-5-23(22)17-41/h5-6,15-16,25-26,28,37H,3,7-14,17-18H2,1-2,4H3,(H2,36,38)/b29-20-/t26-,28+/m1/s1
• InChIKey: LBXLSSUKPGNXDZ-NDCHSISYSA-N
• XLogP: 3.94
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide?

The IUPAC name of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide (CID 89394915) is N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide.

What is the SMILES notation for N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide?

The canonical SMILES for N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide is C=C(/C(C)=C(\N=C(/N)c1cc(C)on1)C(=O)N1CCC(N[C@@H]2CCOC[C@@H]2OC)CC1)N1CCc2cc(C(F)(F)F)ccc2C1.

What is the InChIKey of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide?

The InChIKey is LBXLSSUKPGNXDZ-NDCHSISYSA-N. The full InChI is InChI=1S/C32H41F3N6O4/c1-19-15-27(39-45-19)30(36)38-29(31(42)40-12-8-25(9-13-40)37-26-10-14-44-18-28(26)43-4)20(2)21(3)41-11-7-22-16-24(32(33,34)35)6-5-23(22)17-41/h5-6,15-16,25-26,28,37H,3,7-14,17-18H2,1-2,4H3,(H2,36,38)/b29-20-/t26-,28+/m1/s1.

What are the key properties of N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide?

N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide has a molecular weight of 630.71 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(2Z)-1-[4-[[(3R,4R)-3-methoxyoxan-4-yl]amino]piperidin-1-yl]-3-methyl-1-oxo-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]penta-2,4-dien-2-yl]-5-methyl-1,2-oxazole-3-carboximidamide is sourced from PubChem (CID 89394915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).