methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate

C25H30N2O3 — CID 73292221

About methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate

methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate (PubChem CID 73292221) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
• PubChem CID: 73292221
• Molecular Formula: C25H30N2O3
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.23
• IUPAC Name: methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate
• SMILES: COC(=O)C(=O)N1CCc2cc(-c3ccc(CCN4CCC[C@H]4C)cc3)ccc2C1
• InChI: InChI=1S/C25H30N2O3/c1-18-4-3-13-26(18)14-11-19-5-7-20(8-6-19)21-9-10-23-17-27(15-12-22(23)16-21)24(28)25(29)30-2/h5-10,16,18H,3-4,11-15,17H2,1-2H3/t18-/m1/s1
• InChIKey: VZHOUYUIEWSCGP-GOSISDBHSA-N
• XLogP: 3.44
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?

The IUPAC name of methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate (CID 73292221) is methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate.

What is the SMILES notation for methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?

The canonical SMILES for methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate is COC(=O)C(=O)N1CCc2cc(-c3ccc(CCN4CCC[C@H]4C)cc3)ccc2C1.

What is the InChIKey of methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?

The InChIKey is VZHOUYUIEWSCGP-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-18-4-3-13-26(18)14-11-19-5-7-20(8-6-19)21-9-10-23-17-27(15-12-22(23)16-21)24(28)25(29)30-2/h5-10,16,18H,3-4,11-15,17H2,1-2H3/t18-/m1/s1.

What are the key properties of methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate?

methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate has a molecular weight of 406.53 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoacetate is sourced from PubChem (CID 73292221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).