[3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

C29H33F3N2O4 — CID 56973915

About [3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate

[3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (PubChem CID 56973915) has the molecular formula C29H33F3N2O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is [3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 56973915
• Molecular Formula: C29H33F3N2O4
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.24
• IUPAC Name: [3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
• SMILES: COC12CCC(NC(=O)C=Cc3cccc(C(F)(F)F)c3)CC1(c1cccc(OC(C)=O)c1)CCN(C)C2
• InChI: InChI=1S/C29H33F3N2O4/c1-20(35)38-25-9-5-7-22(17-25)27-14-15-34(2)19-28(27,37-3)13-12-24(18-27)33-26(36)11-10-21-6-4-8-23(16-21)29(30,31)32/h4-11,16-17,24H,12-15,18-19H2,1-3H3,(H,33,36)
• InChIKey: TWCWWHGTDOTFEQ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate (CID 56973915) is [3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate.

What is the SMILES notation for [3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is COC12CCC(NC(=O)C=Cc3cccc(C(F)(F)F)c3)CC1(c1cccc(OC(C)=O)c1)CCN(C)C2.

What is the InChIKey of [3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

The InChIKey is TWCWWHGTDOTFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N2O4/c1-20(35)38-25-9-5-7-22(17-25)27-14-15-34(2)19-28(27,37-3)13-12-24(18-27)33-26(36)11-10-21-6-4-8-23(16-21)29(30,31)32/h4-11,16-17,24H,12-15,18-19H2,1-3H3,(H,33,36).

What are the key properties of [3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate?

[3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate has a molecular weight of 530.59 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[8a-methoxy-2-methyl-6-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 56973915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).