ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

C31H31NO8 — CID 6002540

About ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate

ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (PubChem CID 6002540) has the molecular formula C31H31NO8 and a molecular weight of 545.59 g/mol. Its IUPAC name is ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
• PubChem CID: 6002540
• Molecular Formula: C31H31NO8
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.20
• IUPAC Name: ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
• SMILES: CCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C31H31NO8/c1-4-37-31(34)21-7-9-23(10-8-21)38-18-25-24-17-28(36-3)27(35-2)16-22(24)13-14-32(25)30(33)12-6-20-5-11-26-29(15-20)40-19-39-26/h5-12,15-17,25H,4,13-14,18-19H2,1-3H3/b12-6+
• InChIKey: AWHSZUKQFMPVDH-WUXMJOGZSA-N
• XLogP: 4.83
• TPSA: 92.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?

The IUPAC name of ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate (CID 6002540) is ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate.

What is the SMILES notation for ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?

The canonical SMILES for ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is CCOC(=O)c1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)/C=C/c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?

The InChIKey is AWHSZUKQFMPVDH-WUXMJOGZSA-N. The full InChI is InChI=1S/C31H31NO8/c1-4-37-31(34)21-7-9-23(10-8-21)38-18-25-24-17-28(36-3)27(35-2)16-22(24)13-14-32(25)30(33)12-6-20-5-11-26-29(15-20)40-19-39-26/h5-12,15-17,25H,4,13-14,18-19H2,1-3H3/b12-6+.

What are the key properties of ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate?

ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate has a molecular weight of 545.59 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[2-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate is sourced from PubChem (CID 6002540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).