(E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C29H33F3N2O3 — CID 70337378

About (E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 70337378) has the molecular formula C29H33F3N2O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is (E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
• PubChem CID: 70337378
• Molecular Formula: C29H33F3N2O3
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.24
• IUPAC Name: (E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cccc(C(F)(F)F)c1)NC1CCC2(O)CN(CC3CC3)CCC2(c2cccc(O)c2)C1
• InChI: InChI=1S/C29H33F3N2O3/c30-29(31,32)23-5-1-3-20(15-23)9-10-26(36)33-24-11-12-28(37)19-34(18-21-7-8-21)14-13-27(28,17-24)22-4-2-6-25(35)16-22/h1-6,9-10,15-16,21,24,35,37H,7-8,11-14,17-19H2,(H,33,36)/b10-9+
• InChIKey: CRIICCPWVKPNFT-MDZDMXLPSA-N
• XLogP: 4.88
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 70337378) is (E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1cccc(C(F)(F)F)c1)NC1CCC2(O)CN(CC3CC3)CCC2(c2cccc(O)c2)C1.

What is the InChIKey of (E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

The InChIKey is CRIICCPWVKPNFT-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H33F3N2O3/c30-29(31,32)23-5-1-3-20(15-23)9-10-26(36)33-24-11-12-28(37)19-34(18-21-7-8-21)14-13-27(28,17-24)22-4-2-6-25(35)16-22/h1-6,9-10,15-16,21,24,35,37H,7-8,11-14,17-19H2,(H,33,36)/b10-9+.

What are the key properties of (E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?

(E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 514.59 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(cyclopropylmethyl)-8a-hydroxy-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 70337378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).