6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one

C30H30BrNO5 — CID 6570772

About 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one

6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one (PubChem CID 6570772) has the molecular formula C30H30BrNO5 and a molecular weight of 564.48 g/mol. Its IUPAC name is 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one.

Molecular Properties

• Compound Name: 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one
• PubChem CID: 6570772
• Molecular Formula: C30H30BrNO5
• Molecular Weight: 564.48 g/mol
• Exact Mass: 563.13
• IUPAC Name: 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one
• SMILES: Cc1c(CCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12
• InChI: InChI=1S/C30H30BrNO5/c1-18-22(9-10-28(33)32-13-12-30(35)11-3-2-4-20(30)16-32)29(34)37-27-15-26-24(14-23(18)27)25(17-36-26)19-5-7-21(31)8-6-19/h5-8,14-15,17,20,35H,2-4,9-13,16H2,1H3/t20-,30+/m1/s1
• InChIKey: YEUWQSYYDWFVSP-KEEVHDRGSA-N
• XLogP: 6.36
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.48
LogP ≤ 5	6.36
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 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one?

The IUPAC name of 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one (CID 6570772) is 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one.

What is the SMILES notation for 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one?

The canonical SMILES for 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one is Cc1c(CCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12.

What is the InChIKey of 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one?

The InChIKey is YEUWQSYYDWFVSP-KEEVHDRGSA-N. The full InChI is InChI=1S/C30H30BrNO5/c1-18-22(9-10-28(33)32-13-12-30(35)11-3-2-4-20(30)16-32)29(34)37-27-15-26-24(14-23(18)27)25(17-36-26)19-5-7-21(31)8-6-19/h5-8,14-15,17,20,35H,2-4,9-13,16H2,1H3/t20-,30+/m1/s1.

What are the key properties of 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one?

6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one has a molecular weight of 564.48 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-3-(4-bromophenyl)-5-methylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 6570772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).