3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one

C29H32BrNO5 — CID 3837655

About 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one

3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one (PubChem CID 3837655) has the molecular formula C29H32BrNO5 and a molecular weight of 554.48 g/mol. Its IUPAC name is 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one.

Molecular Properties

• Compound Name: 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one
• PubChem CID: 3837655
• Molecular Formula: C29H32BrNO5
• Molecular Weight: 554.48 g/mol
• Exact Mass: 553.15
• IUPAC Name: 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one
• SMILES: Cc1c(CC(=O)N2CCC3(O)CCCCC3C2)c(=O)oc2c(C)c(OCc3cccc(Br)c3)ccc12
• InChI: InChI=1S/C29H32BrNO5/c1-18-23-9-10-25(35-17-20-6-5-8-22(30)14-20)19(2)27(23)36-28(33)24(18)15-26(32)31-13-12-29(34)11-4-3-7-21(29)16-31/h5-6,8-10,14,21,34H,3-4,7,11-13,15-17H2,1-2H3
• InChIKey: PQKMVFXRBNUCHF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.48
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one?

The IUPAC name of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one (CID 3837655) is 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one.

What is the SMILES notation for 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one?

The canonical SMILES for 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one is Cc1c(CC(=O)N2CCC3(O)CCCCC3C2)c(=O)oc2c(C)c(OCc3cccc(Br)c3)ccc12.

What is the InChIKey of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one?

The InChIKey is PQKMVFXRBNUCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32BrNO5/c1-18-23-9-10-25(35-17-20-6-5-8-22(30)14-20)19(2)27(23)36-28(33)24(18)15-26(32)31-13-12-29(34)11-4-3-7-21(29)16-31/h5-6,8-10,14,21,34H,3-4,7,11-13,15-17H2,1-2H3.

What are the key properties of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one?

3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one has a molecular weight of 554.48 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-7-[(3-bromophenyl)methoxy]-4,8-dimethylchromen-2-one is sourced from PubChem (CID 3837655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).