7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one

C31H36ClNO5 — CID 95371624

About 7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one

7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one (PubChem CID 95371624) has the molecular formula C31H36ClNO5 and a molecular weight of 538.08 g/mol. Its IUPAC name is 7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one.

Molecular Properties

• Compound Name: 7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one
• PubChem CID: 95371624
• Molecular Formula: C31H36ClNO5
• Molecular Weight: 538.08 g/mol
• Exact Mass: 537.23
• IUPAC Name: 7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one
• SMILES: CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4[C@@H]3c3ccc(Cl)cc3)ccc12
• InChI: InChI=1S/C31H36ClNO5/c1-3-4-7-22-18-28(34)38-27-19-24(13-14-25(22)27)37-20(2)30(35)33-17-16-31(36)15-6-5-8-26(31)29(33)21-9-11-23(32)12-10-21/h9-14,18-20,26,29,36H,3-8,15-17H2,1-2H3/t20-,26-,29-,31-/m0/s1
• InChIKey: FQWBEZREHCUGGI-LOLDFXGMSA-N
• XLogP: 6.45
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.08
LogP ≤ 5	6.45
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 7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one?

The IUPAC name of 7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one (CID 95371624) is 7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one.

What is the SMILES notation for 7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one?

The canonical SMILES for 7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one is CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4[C@@H]3c3ccc(Cl)cc3)ccc12.

What is the InChIKey of 7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one?

The InChIKey is FQWBEZREHCUGGI-LOLDFXGMSA-N. The full InChI is InChI=1S/C31H36ClNO5/c1-3-4-7-22-18-28(34)38-27-19-24(13-14-25(22)27)37-20(2)30(35)33-17-16-31(36)15-6-5-8-26(31)29(33)21-9-11-23(32)12-10-21/h9-14,18-20,26,29,36H,3-8,15-17H2,1-2H3/t20-,26-,29-,31-/m0/s1.

What are the key properties of 7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one?

7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one has a molecular weight of 538.08 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-4-butylchromen-2-one is sourced from PubChem (CID 95371624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).