octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

C31H42N4O3S — CID 70076914

About octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 70076914) has the molecular formula C31H42N4O3S and a molecular weight of 550.77 g/mol. Its IUPAC name is octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

• Compound Name: octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
• PubChem CID: 70076914
• Molecular Formula: C31H42N4O3S
• Molecular Weight: 550.77 g/mol
• Exact Mass: 550.30
• IUPAC Name: octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
• SMILES: CCCCCCCCOC(=O)CN1CCc2ccc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1
• InChI: InChI=1S/C31H42N4O3S/c1-2-3-4-5-6-7-18-38-30(36)24-34-15-14-26-12-13-29(21-28(26)23-34)33-31(37)27-10-8-25(9-11-27)22-32-35-16-19-39-20-17-35/h8-13,21-22H,2-7,14-20,23-24H2,1H3,(H,33,37)
• InChIKey: FRXUXGPABWMRTL-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.77
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

The IUPAC name of octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 70076914) is octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

What is the SMILES notation for octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

The canonical SMILES for octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is CCCCCCCCOC(=O)CN1CCc2ccc(NC(=O)c3ccc(C=NN4CCSCC4)cc3)cc2C1.

What is the InChIKey of octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

The InChIKey is FRXUXGPABWMRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O3S/c1-2-3-4-5-6-7-18-38-30(36)24-34-15-14-26-12-13-29(21-28(26)23-34)33-31(37)27-10-8-25(9-11-27)22-32-35-16-19-39-20-17-35/h8-13,21-22H,2-7,14-20,23-24H2,1H3,(H,33,37).

What are the key properties of octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?

octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 550.77 g/mol, XLogP of 5.58, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 2-[7-[[4-(thiomorpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 70076914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).