2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one

C30H35N3O7 — CID 51052315

About 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one

2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one (PubChem CID 51052315) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one.

Molecular Properties

• Compound Name: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one
• PubChem CID: 51052315
• Molecular Formula: C30H35N3O7
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.25
• IUPAC Name: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one
• SMILES: COc1ccc(N2CCN(C(=O)COc3coc(CN4CCc5cc(OC)c(OC)cc5C4)cc3=O)CC2)cc1
• InChI: InChI=1S/C30H35N3O7/c1-36-24-6-4-23(5-7-24)32-10-12-33(13-11-32)30(35)20-40-29-19-39-25(16-26(29)34)18-31-9-8-21-14-27(37-2)28(38-3)15-22(21)17-31/h4-7,14-16,19H,8-13,17-18,20H2,1-3H3
• InChIKey: YYQCDBYLINBYFV-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 93.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one?

The IUPAC name of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one (CID 51052315) is 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one.

What is the SMILES notation for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one?

The canonical SMILES for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one is COc1ccc(N2CCN(C(=O)COc3coc(CN4CCc5cc(OC)c(OC)cc5C4)cc3=O)CC2)cc1.

What is the InChIKey of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one?

The InChIKey is YYQCDBYLINBYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7/c1-36-24-6-4-23(5-7-24)32-10-12-33(13-11-32)30(35)20-40-29-19-39-25(16-26(29)34)18-31-9-8-21-14-27(37-2)28(38-3)15-22(21)17-31/h4-7,14-16,19H,8-13,17-18,20H2,1-3H3.

What are the key properties of 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one?

2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one has a molecular weight of 549.62 g/mol, XLogP of 2.95, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethoxy]pyran-4-one is sourced from PubChem (CID 51052315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).