methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate

C30H40N2O5 — CID 26345080

About methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate

methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate (PubChem CID 26345080) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
• PubChem CID: 26345080
• Molecular Formula: C30H40N2O5
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.29
• IUPAC Name: methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
• SMILES: C=CCOc1ccccc1CN1CC[C@@H](N2CCc3cc(OC)c(OC)cc3C2)[C@@H](CCC(=O)OC)C1
• InChI: InChI=1S/C30H40N2O5/c1-5-16-37-27-9-7-6-8-24(27)20-31-14-13-26(23(19-31)10-11-30(33)36-4)32-15-12-22-17-28(34-2)29(35-3)18-25(22)21-32/h5-9,17-18,23,26H,1,10-16,19-21H2,2-4H3/t23-,26+/m0/s1
• InChIKey: LKZCUCNXPJKOCC-JYFHCDHNSA-N
• XLogP: 4.47
• TPSA: 60.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate?

The IUPAC name of methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate (CID 26345080) is methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate.

What is the SMILES notation for methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate?

The canonical SMILES for methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate is C=CCOc1ccccc1CN1CC[C@@H](N2CCc3cc(OC)c(OC)cc3C2)[C@@H](CCC(=O)OC)C1.

What is the InChIKey of methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate?

The InChIKey is LKZCUCNXPJKOCC-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-5-16-37-27-9-7-6-8-24(27)20-31-14-13-26(23(19-31)10-11-30(33)36-4)32-15-12-22-17-28(34-2)29(35-3)18-25(22)21-32/h5-9,17-18,23,26H,1,10-16,19-21H2,2-4H3/t23-,26+/m0/s1.

What are the key properties of methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate?

methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate has a molecular weight of 508.66 g/mol, XLogP of 4.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3S,4R)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 26345080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).