[3-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C28H33BrN2O3S — CID 22441251

About [3-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 22441251) has the molecular formula C28H33BrN2O3S and a molecular weight of 557.55 g/mol. Its IUPAC name is [3-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 22441251
• Molecular Formula: C28H33BrN2O3S
• Molecular Weight: 557.55 g/mol
• Exact Mass: 556.14
• IUPAC Name: [3-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: C=C(C(=O)NC1CCC2CN(CC3CC3)CCC2(c2cccc(OC(C)=O)c2)C1)c1cc(Br)cs1
• InChI: InChI=1S/C28H33BrN2O3S/c1-18(26-13-23(29)17-35-26)27(33)30-24-9-8-22-16-31(15-20-6-7-20)11-10-28(22,14-24)21-4-3-5-25(12-21)34-19(2)32/h3-5,12-13,17,20,22,24H,1,6-11,14-16H2,2H3,(H,30,33)
• InChIKey: RNTXMAXJBLGLCU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.55
LogP ≤ 5	5.79
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-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 22441251) is [3-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

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

The canonical SMILES for [3-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is C=C(C(=O)NC1CCC2CN(CC3CC3)CCC2(c2cccc(OC(C)=O)c2)C1)c1cc(Br)cs1.

What is the InChIKey of [3-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The InChIKey is RNTXMAXJBLGLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33BrN2O3S/c1-18(26-13-23(29)17-35-26)27(33)30-24-9-8-22-16-31(15-20-6-7-20)11-10-28(22,14-24)21-4-3-5-25(12-21)34-19(2)32/h3-5,12-13,17,20,22,24H,1,6-11,14-16H2,2H3,(H,30,33).

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

[3-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 557.55 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 22441251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).