O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate

C38H39N3O5S — CID 142442281

About O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate

O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate (PubChem CID 142442281) has the molecular formula C38H39N3O5S and a molecular weight of 649.81 g/mol. Its IUPAC name is O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate.

Molecular Properties

• Compound Name: O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate
• PubChem CID: 142442281
• Molecular Formula: C38H39N3O5S
• Molecular Weight: 649.81 g/mol
• Exact Mass: 649.26
• IUPAC Name: O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate
• SMILES: Cc1c(COc2cc3c(c(OCc4cncc(C#N)c4)c2)CN(CC(=S)OCC(C)C)CC3)cccc1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C38H39N3O5S/c1-25(2)22-46-38(47)21-41-10-9-30-14-32(16-36(34(30)20-41)45-23-28-13-27(17-39)18-40-19-28)44-24-31-5-4-6-33(26(31)3)29-7-8-35-37(15-29)43-12-11-42-35/h4-8,13-16,18-19,25H,9-12,20-24H2,1-3H3
• InChIKey: OVBRNNVWFSHXHA-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 86.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.81
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate?

The IUPAC name of O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate (CID 142442281) is O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate.

What is the SMILES notation for O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate?

The canonical SMILES for O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate is Cc1c(COc2cc3c(c(OCc4cncc(C#N)c4)c2)CN(CC(=S)OCC(C)C)CC3)cccc1-c1ccc2c(c1)OCCO2.

What is the InChIKey of O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate?

The InChIKey is OVBRNNVWFSHXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N3O5S/c1-25(2)22-46-38(47)21-41-10-9-30-14-32(16-36(34(30)20-41)45-23-28-13-27(17-39)18-40-19-28)44-24-31-5-4-6-33(26(31)3)29-7-8-35-37(15-29)43-12-11-42-35/h4-8,13-16,18-19,25H,9-12,20-24H2,1-3H3.

What are the key properties of O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate?

O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate has a molecular weight of 649.81 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for O-(2-methylpropyl) 2-[8-[(5-cyano-3-pyridinyl)methoxy]-6-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanethioate is sourced from PubChem (CID 142442281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).