[3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C32H37F3N2O4 — CID 70340211

About [3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 70340211) has the molecular formula C32H37F3N2O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is [3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 70340211
• Molecular Formula: C32H37F3N2O4
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.27
• IUPAC Name: [3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(C23CCN(CC4CC4)CC2CCC(N(C)C(=O)/C=C/c2cccc(OC(F)(F)F)c2)C3)c1
• InChI: InChI=1S/C32H37F3N2O4/c1-22(38)40-28-7-4-6-25(18-28)31-15-16-37(20-24-9-10-24)21-26(31)12-13-27(19-31)36(2)30(39)14-11-23-5-3-8-29(17-23)41-32(33,34)35/h3-8,11,14,17-18,24,26-27H,9-10,12-13,15-16,19-21H2,1-2H3/b14-11+
• InChIKey: NQMZAVVYJPVLIS-SDNWHVSQSA-N
• XLogP: 6.20
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
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-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 70340211) is [3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

What is the SMILES notation for [3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc(C23CCN(CC4CC4)CC2CCC(N(C)C(=O)/C=C/c2cccc(OC(F)(F)F)c2)C3)c1.

What is the InChIKey of [3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The InChIKey is NQMZAVVYJPVLIS-SDNWHVSQSA-N. The full InChI is InChI=1S/C32H37F3N2O4/c1-22(38)40-28-7-4-6-25(18-28)31-15-16-37(20-24-9-10-24)21-26(31)12-13-27(19-31)36(2)30(39)14-11-23-5-3-8-29(17-23)41-32(33,34)35/h3-8,11,14,17-18,24,26-27H,9-10,12-13,15-16,19-21H2,1-2H3/b14-11+.

What are the key properties of [3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

[3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 570.65 g/mol, XLogP of 6.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(cyclopropylmethyl)-6-[methyl-[(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70340211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).