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-thiazole-4-carboxylic acid

C36H35N5O4S2 — CID 46836925

IUPAC5-[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-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc4c5c3CCCN5CCC4)s1)CC2
InChIInChI=1S/C36H35N5O4S2/c42-33(39-35-37-27-11-1-2-12-29(27)46-35)24-9-3-7-22-16-19-41(21-26(22)24)36-38-31(34(43)44)30(47-36)13-6-20-45-28-15-14-23-8-4-17-40-18-5-10-25(28)32(23)40/h1-3,7,9,11-12,14-15H,4-6,8,10,13,16-21H2,(H,43,44)(H,37,39,42)
InChIKeyDJWZEZRNBAQJKI-UHFFFAOYSA-N
MW665.84 g/mol
LogP6.98
Rot. Bonds9

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-thiazole-4-carboxylic acid

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-thiazole-4-carboxylic acid (PubChem CID 46836925) has the molecular formula C36H35N5O4S2 and a molecular weight of 665.84 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-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[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-thiazole-4-carboxylic acid
PubChem CID46836925
Molecular FormulaC36H35N5O4S2
Molecular Weight665.84 g/mol
Exact Mass665.21
IUPAC Name5-[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-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc4c5c3CCCN5CCC4)s1)CC2
InChIInChI=1S/C36H35N5O4S2/c42-33(39-35-37-27-11-1-2-12-29(27)46-35)24-9-3-7-22-16-19-41(21-26(22)24)36-38-31(34(43)44)30(47-36)13-6-20-45-28-15-14-23-8-4-17-40-18-5-10-25(28)32(23)40/h1-3,7,9,11-12,14-15H,4-6,8,10,13,16-21H2,(H,43,44)(H,37,39,42)
InChIKeyDJWZEZRNBAQJKI-UHFFFAOYSA-N
XLogP6.98
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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-thiazole-4-carboxylic acid with MolForge

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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-thiazole-4-carboxylic acid?
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-thiazole-4-carboxylic acid (CID 46836925) 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-thiazole-4-carboxylic acid.
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-thiazole-4-carboxylic acid?
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-thiazole-4-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCCOc3ccc4c5c3CCCN5CCC4)s1)CC2.
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-thiazole-4-carboxylic acid?
The InChIKey is DJWZEZRNBAQJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N5O4S2/c42-33(39-35-37-27-11-1-2-12-29(27)46-35)24-9-3-7-22-16-19-41(21-26(22)24)36-38-31(34(43)44)30(47-36)13-6-20-45-28-15-14-23-8-4-17-40-18-5-10-25(28)32(23)40/h1-3,7,9,11-12,14-15H,4-6,8,10,13,16-21H2,(H,43,44)(H,37,39,42).
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-thiazole-4-carboxylic acid?
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-thiazole-4-carboxylic acid has a molecular weight of 665.84 g/mol, XLogP of 6.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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-thiazole-4-carboxylic acid is sourced from PubChem (CID 46836925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).