[5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate

C36H35N5O5S2 — CID 118113606

About [5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate

[5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate (PubChem CID 118113606) has the molecular formula C36H35N5O5S2 and a molecular weight of 681.84 g/mol. Its IUPAC name is [5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate
• PubChem CID: 118113606
• Molecular Formula: C36H35N5O5S2
• Molecular Weight: 681.84 g/mol
• Exact Mass: 681.21
• IUPAC Name: [5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate
• SMILES: O=C(O)Oc1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc2c3c1CCCN3CCC2
• InChI: InChI=1S/C36H35N5O5S2/c42-32(38-34-37-27-11-1-2-12-29(27)47-34)24-9-3-7-22-16-19-41(21-26(22)24)35-39-33(46-36(43)44)30(48-35)13-6-20-45-28-15-14-23-8-4-17-40-18-5-10-25(28)31(23)40/h1-3,7,9,11-12,14-15H,4-6,8,10,13,16-21H2,(H,43,44)(H,37,38,42)
• InChIKey: CWQQBJUCEGNIBC-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 117.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.84
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate?

The IUPAC name of [5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate (CID 118113606) is [5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate.

What is the SMILES notation for [5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate?

The canonical SMILES for [5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate is O=C(O)Oc1nc(N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)sc1CCCOc1ccc2c3c1CCCN3CCC2.

What is the InChIKey of [5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate?

The InChIKey is CWQQBJUCEGNIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O5S2/c42-32(38-34-37-27-11-1-2-12-29(27)47-34)24-9-3-7-22-16-19-41(21-26(22)24)35-39-33(46-36(43)44)30(48-35)13-6-20-45-28-15-14-23-8-4-17-40-18-5-10-25(28)31(23)40/h1-3,7,9,11-12,14-15H,4-6,8,10,13,16-21H2,(H,43,44)(H,37,38,42).

What are the key properties of [5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate?

[5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate has a molecular weight of 681.84 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yloxy)propyl]-2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-4-yl] hydrogen carbonate is sourced from PubChem (CID 118113606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).