7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one

C27H31NO6 — CID 5070301

About 7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one

7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one (PubChem CID 5070301) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is 7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one.

Molecular Properties

• Compound Name: 7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one
• PubChem CID: 5070301
• Molecular Formula: C27H31NO6
• Molecular Weight: 465.55 g/mol
• Exact Mass: 465.22
• IUPAC Name: 7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one
• SMILES: CCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc2c(C)cc(=O)oc2c1
• InChI: InChI=1S/C27H31NO6/c1-5-6-7-26(29)28-11-10-18-13-24(31-3)25(32-4)15-21(18)22(28)16-33-19-8-9-20-17(2)12-27(30)34-23(20)14-19/h8-9,12-15,22H,5-7,10-11,16H2,1-4H3
• InChIKey: OLINNSUNHBDCTG-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.55
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one?

The IUPAC name of 7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one (CID 5070301) is 7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one.

What is the SMILES notation for 7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one?

The canonical SMILES for 7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one is CCCCC(=O)N1CCc2cc(OC)c(OC)cc2C1COc1ccc2c(C)cc(=O)oc2c1.

What is the InChIKey of 7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one?

The InChIKey is OLINNSUNHBDCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6/c1-5-6-7-26(29)28-11-10-18-13-24(31-3)25(32-4)15-21(18)22(28)16-33-19-8-9-20-17(2)12-27(30)34-23(20)14-19/h8-9,12-15,22H,5-7,10-11,16H2,1-4H3.

What are the key properties of 7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one?

7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one has a molecular weight of 465.55 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(6,7-dimethoxy-2-pentanoyl-3,4-dihydro-1H-isoquinolin-1-yl)methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 5070301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).