(1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one

C25H31NO3S — CID 10670080

About (1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one

(1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one (PubChem CID 10670080) has the molecular formula C25H31NO3S and a molecular weight of 425.59 g/mol. Its IUPAC name is (1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one.

Molecular Properties

• Compound Name: (1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one
• PubChem CID: 10670080
• Molecular Formula: C25H31NO3S
• Molecular Weight: 425.59 g/mol
• Exact Mass: 425.20
• IUPAC Name: (1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one
• SMILES: CCCC[C@]12c3cc(OC)c(OC)cc3CCN1C(=O)S[C@]2(C)Cc1ccccc1
• InChI: InChI=1S/C25H31NO3S/c1-5-6-13-25-20-16-22(29-4)21(28-3)15-19(20)12-14-26(25)23(27)30-24(25,2)17-18-10-8-7-9-11-18/h7-11,15-16H,5-6,12-14,17H2,1-4H3/t24-,25-/m1/s1
• InChIKey: YWUITKNTLZJQSA-JWQCQUIFSA-N
• XLogP: 5.82
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one?

The IUPAC name of (1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one (CID 10670080) is (1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one.

What is the SMILES notation for (1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one?

The canonical SMILES for (1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one is CCCC[C@]12c3cc(OC)c(OC)cc3CCN1C(=O)S[C@]2(C)Cc1ccccc1.

What is the InChIKey of (1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one?

The InChIKey is YWUITKNTLZJQSA-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H31NO3S/c1-5-6-13-25-20-16-22(29-4)21(28-3)15-19(20)12-14-26(25)23(27)30-24(25,2)17-18-10-8-7-9-11-18/h7-11,15-16H,5-6,12-14,17H2,1-4H3/t24-,25-/m1/s1.

What are the key properties of (1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one?

(1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one has a molecular weight of 425.59 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,10bR)-1-benzyl-10b-butyl-8,9-dimethoxy-1-methyl-5,6-dihydro-[1,3]thiazolo[4,3-a]isoquinolin-3-one is sourced from PubChem (CID 10670080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).