methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate

C43H45N5O4S2 — CID 176906231

About methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate

methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 176906231) has the molecular formula C43H45N5O4S2 and a molecular weight of 760.00 g/mol. Its IUPAC name is methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 176906231
• Molecular Formula: C43H45N5O4S2
• Molecular Weight: 760.00 g/mol
• Exact Mass: 759.29
• IUPAC Name: methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate
• SMILES: COC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(C#CC2CCC3(CCNCC3)CC2)cc1
• InChI: InChI=1S/C43H45N5O4S2/c1-51-40(50)38-37(10-5-27-52-32-15-13-29(14-16-32)11-12-30-17-20-43(21-18-30)22-24-44-25-23-43)54-42(46-38)48-26-19-31-6-4-7-33(34(31)28-48)39(49)47-41-45-35-8-2-3-9-36(35)53-41/h2-4,6-9,13-16,30,44H,5,10,17-28H2,1H3,(H,45,47,49)
• InChIKey: GCWSZRNFMPKUET-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.00
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate (CID 176906231) is methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc(C#CC2CCC3(CCNCC3)CC2)cc1.

What is the InChIKey of methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is GCWSZRNFMPKUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N5O4S2/c1-51-40(50)38-37(10-5-27-52-32-15-13-29(14-16-32)11-12-30-17-20-43(21-18-30)22-24-44-25-23-43)54-42(46-38)48-26-19-31-6-4-7-33(34(31)28-48)39(49)47-41-45-35-8-2-3-9-36(35)53-41/h2-4,6-9,13-16,30,44H,5,10,17-28H2,1H3,(H,45,47,49).

What are the key properties of methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate?

methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 760.00 g/mol, XLogP of 8.28, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[3-[4-[2-(3-azaspiro[5.5]undecan-9-yl)ethynyl]phenoxy]propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 176906231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).