3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one

C33H35NO5 — CID 4593100

About 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one

3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one (PubChem CID 4593100) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one.

Molecular Properties

• Compound Name: 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one
• PubChem CID: 4593100
• Molecular Formula: C33H35NO5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.25
• IUPAC Name: 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one
• SMILES: Cc1ccc2ccccc2c1COc1ccc2c(C)c(CC(=O)N3CCC4(O)CCCCC4C3)c(=O)oc2c1
• InChI: InChI=1S/C33H35NO5/c1-21-10-11-23-7-3-4-9-27(23)29(21)20-38-25-12-13-26-22(2)28(32(36)39-30(26)17-25)18-31(35)34-16-15-33(37)14-6-5-8-24(33)19-34/h3-4,7,9-13,17,24,37H,5-6,8,14-16,18-20H2,1-2H3
• InChIKey: OAZWRQIEBBNRAH-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	5.84
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 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one?

The IUPAC name of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one (CID 4593100) is 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one.

What is the SMILES notation for 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one?

The canonical SMILES for 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one is Cc1ccc2ccccc2c1COc1ccc2c(C)c(CC(=O)N3CCC4(O)CCCCC4C3)c(=O)oc2c1.

What is the InChIKey of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one?

The InChIKey is OAZWRQIEBBNRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO5/c1-21-10-11-23-7-3-4-9-27(23)29(21)20-38-25-12-13-26-22(2)28(32(36)39-30(26)17-25)18-31(35)34-16-15-33(37)14-6-5-8-24(33)19-34/h3-4,7,9-13,17,24,37H,5-6,8,14-16,18-20H2,1-2H3.

What are the key properties of 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one?

3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one has a molecular weight of 525.65 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-4-methyl-7-[(2-methylnaphthalen-1-yl)methoxy]chromen-2-one is sourced from PubChem (CID 4593100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).