3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-4,8-dimethyl-7-[(2-methylphenyl)methoxy]chromen-2-one

C31H37NO5 — CID 3371199

About 3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-4,8-dimethyl-7-[(2-methylphenyl)methoxy]chromen-2-one

3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-4,8-dimethyl-7-[(2-methylphenyl)methoxy]chromen-2-one (PubChem CID 3371199) has the molecular formula C31H37NO5 and a molecular weight of 503.64 g/mol. Its IUPAC name is 3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-4,8-dimethyl-7-[(2-methylphenyl)methoxy]chromen-2-one.

Molecular Properties

• Compound Name: 3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-4,8-dimethyl-7-[(2-methylphenyl)methoxy]chromen-2-one
• PubChem CID: 3371199
• Molecular Formula: C31H37NO5
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.27
• IUPAC Name: 3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-4,8-dimethyl-7-[(2-methylphenyl)methoxy]chromen-2-one
• SMILES: Cc1ccccc1COc1ccc2c(C)c(CCC(=O)N3CCC4(O)CCCCC4C3)c(=O)oc2c1C
• InChI: InChI=1S/C31H37NO5/c1-20-8-4-5-9-23(20)19-36-27-13-11-25-21(2)26(30(34)37-29(25)22(27)3)12-14-28(33)32-17-16-31(35)15-7-6-10-24(31)18-32/h4-5,8-9,11,13,24,35H,6-7,10,12,14-19H2,1-3H3
• InChIKey: MQIRGEZZIJLQNY-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	5.38
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-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-4,8-dimethyl-7-[(2-methylphenyl)methoxy]chromen-2-one?

The IUPAC name of 3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-4,8-dimethyl-7-[(2-methylphenyl)methoxy]chromen-2-one (CID 3371199) is 3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-4,8-dimethyl-7-[(2-methylphenyl)methoxy]chromen-2-one.

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

The canonical SMILES for 3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-4,8-dimethyl-7-[(2-methylphenyl)methoxy]chromen-2-one is Cc1ccccc1COc1ccc2c(C)c(CCC(=O)N3CCC4(O)CCCCC4C3)c(=O)oc2c1C.

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

The InChIKey is MQIRGEZZIJLQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO5/c1-20-8-4-5-9-23(20)19-36-27-13-11-25-21(2)26(30(34)37-29(25)22(27)3)12-14-28(33)32-17-16-31(35)15-7-6-10-24(31)18-32/h4-5,8-9,11,13,24,35H,6-7,10,12,14-19H2,1-3H3.

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

3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-4,8-dimethyl-7-[(2-methylphenyl)methoxy]chromen-2-one has a molecular weight of 503.64 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-oxopropyl]-4,8-dimethyl-7-[(2-methylphenyl)methoxy]chromen-2-one is sourced from PubChem (CID 3371199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).