7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one

C35H36ClNO5 — CID 124870508

About 7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one

7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one (PubChem CID 124870508) has the molecular formula C35H36ClNO5 and a molecular weight of 586.13 g/mol. Its IUPAC name is 7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one.

Molecular Properties

• Compound Name: 7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one
• PubChem CID: 124870508
• Molecular Formula: C35H36ClNO5
• Molecular Weight: 586.13 g/mol
• Exact Mass: 585.23
• IUPAC Name: 7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one
• SMILES: Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4[C@H]3c3ccc(Cl)cc3)ccc12
• InChI: InChI=1S/C35H36ClNO5/c1-22-27-15-16-30(23(2)33(27)42-34(39)28(22)20-24-8-4-3-5-9-24)41-21-31(38)37-19-18-35(40)17-7-6-10-29(35)32(37)25-11-13-26(36)14-12-25/h3-5,8-9,11-16,29,32,40H,6-7,10,17-21H2,1-2H3/t29-,32+,35+/m0/s1
• InChIKey: MESXQYPVOTYEMT-MYWKAQKNSA-N
• XLogP: 6.93
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.13
LogP ≤ 5	6.93
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 7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one?

The IUPAC name of 7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one (CID 124870508) is 7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one.

What is the SMILES notation for 7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one?

The canonical SMILES for 7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N3CC[C@]4(O)CCCC[C@H]4[C@H]3c3ccc(Cl)cc3)ccc12.

What is the InChIKey of 7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one?

The InChIKey is MESXQYPVOTYEMT-MYWKAQKNSA-N. The full InChI is InChI=1S/C35H36ClNO5/c1-22-27-15-16-30(23(2)33(27)42-34(39)28(22)20-24-8-4-3-5-9-24)41-21-31(38)37-19-18-35(40)17-7-6-10-29(35)32(37)25-11-13-26(36)14-12-25/h3-5,8-9,11-16,29,32,40H,6-7,10,17-21H2,1-2H3/t29-,32+,35+/m0/s1.

What are the key properties of 7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one?

7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one has a molecular weight of 586.13 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(1S,4aR,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-3-benzyl-4,8-dimethylchromen-2-one is sourced from PubChem (CID 124870508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).