7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one

C27H37NO5 — CID 4316153

About 7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one

7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one (PubChem CID 4316153) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is 7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one.

Molecular Properties

• Compound Name: 7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one
• PubChem CID: 4316153
• Molecular Formula: C27H37NO5
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.27
• IUPAC Name: 7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one
• SMILES: CCCCCCc1c(C)c2ccc(OCC(=O)N3CCC4(O)CCCCC4C3)cc2oc1=O
• InChI: InChI=1S/C27H37NO5/c1-3-4-5-6-10-23-19(2)22-12-11-21(16-24(22)33-26(23)30)32-18-25(29)28-15-14-27(31)13-8-7-9-20(27)17-28/h11-12,16,20,31H,3-10,13-15,17-18H2,1-2H3
• InChIKey: RDOCZILKYBDREX-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one?

The IUPAC name of 7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one (CID 4316153) is 7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one.

What is the SMILES notation for 7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one?

The canonical SMILES for 7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one is CCCCCCc1c(C)c2ccc(OCC(=O)N3CCC4(O)CCCCC4C3)cc2oc1=O.

What is the InChIKey of 7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one?

The InChIKey is RDOCZILKYBDREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-3-4-5-6-10-23-19(2)22-12-11-21(16-24(22)33-26(23)30)32-18-25(29)28-15-14-27(31)13-8-7-9-20(27)17-28/h11-12,16,20,31H,3-10,13-15,17-18H2,1-2H3.

What are the key properties of 7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one?

7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one has a molecular weight of 455.60 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethoxy]-3-hexyl-4-methylchromen-2-one is sourced from PubChem (CID 4316153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).