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

C28H33BrN2O3S — CID 70340016

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

[3-[(4aR,6R,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 70340016) has the molecular formula C28H33BrN2O3S and a molecular weight of 557.55 g/mol. Its IUPAC name is [3-[(4aR,6R,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(4aR,6R,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 70340016
• Molecular Formula: C28H33BrN2O3S
• Molecular Weight: 557.55 g/mol
• Exact Mass: 556.14
• IUPAC Name: [3-[(4aR,6R,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CC[C@@H](NC(=O)/C=C/c2cc(Br)cs2)C3)c1
• InChI: InChI=1S/C28H33BrN2O3S/c1-19(32)34-25-4-2-3-21(13-25)28-11-12-31(16-20-5-6-20)17-22(28)7-8-24(15-28)30-27(33)10-9-26-14-23(29)18-35-26/h2-4,9-10,13-14,18,20,22,24H,5-8,11-12,15-17H2,1H3,(H,30,33)/b10-9+/t22-,24-,28+/m1/s1
• InChIKey: BBKOUABXDNJOGI-FZUGVWFVSA-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-[(4aR,6R,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[(4aR,6R,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 70340016) is [3-[(4aR,6R,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

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

The canonical SMILES for [3-[(4aR,6R,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc([C@@]23CCN(CC4CC4)C[C@H]2CC[C@@H](NC(=O)/C=C/c2cc(Br)cs2)C3)c1.

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

The InChIKey is BBKOUABXDNJOGI-FZUGVWFVSA-N. The full InChI is InChI=1S/C28H33BrN2O3S/c1-19(32)34-25-4-2-3-21(13-25)28-11-12-31(16-20-5-6-20)17-22(28)7-8-24(15-28)30-27(33)10-9-26-14-23(29)18-35-26/h2-4,9-10,13-14,18,20,22,24H,5-8,11-12,15-17H2,1H3,(H,30,33)/b10-9+/t22-,24-,28+/m1/s1.

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

[3-[(4aR,6R,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-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-[(4aR,6R,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 70340016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).