3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one

C25H28N2O3S — CID 158864659

About 3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one

3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one (PubChem CID 158864659) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one.

Molecular Properties

• Compound Name: 3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one
• PubChem CID: 158864659
• Molecular Formula: C25H28N2O3S
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.18
• IUPAC Name: 3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one
• SMILES: COc1cc2c(cc1-c1ncc(C(C)C)s1)CC(C(C)C)n1cc(C(C)=O)c(=O)cc1-2
• InChI: InChI=1S/C25H28N2O3S/c1-13(2)20-8-16-7-18(25-26-11-24(31-25)14(3)4)23(30-6)9-17(16)21-10-22(29)19(15(5)28)12-27(20)21/h7,9-14,20H,8H2,1-6H3
• InChIKey: FYXCHYAXPUAXEQ-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 61.19 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one?

The IUPAC name of 3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one (CID 158864659) is 3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one.

What is the SMILES notation for 3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one?

The canonical SMILES for 3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one is COc1cc2c(cc1-c1ncc(C(C)C)s1)CC(C(C)C)n1cc(C(C)=O)c(=O)cc1-2.

What is the InChIKey of 3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one?

The InChIKey is FYXCHYAXPUAXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-13(2)20-8-16-7-18(25-26-11-24(31-25)14(3)4)23(30-6)9-17(16)21-10-22(29)19(15(5)28)12-27(20)21/h7,9-14,20H,8H2,1-6H3.

What are the key properties of 3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one?

3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one has a molecular weight of 436.58 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-10-methoxy-6-propan-2-yl-9-(5-propan-2-yl-1,3-thiazol-2-yl)-6,7-dihydrobenzo[a]quinolizin-2-one is sourced from PubChem (CID 158864659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).