6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid

C32H28N4O4S — CID 59447540

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(CCCOc3ccccc3)c(C(=O)O)n1)CC2
InChIInChI=1S/C32H28N4O4S/c37-30(35-32-33-26-13-4-5-14-27(26)41-32)24-12-6-8-21-17-18-36(20-25(21)24)28-16-15-22(29(34-28)31(38)39)9-7-19-40-23-10-2-1-3-11-23/h1-6,8,10-16H,7,9,17-20H2,(H,38,39)(H,33,35,37)
InChIKeyPKEFYKXFFFEGCZ-UHFFFAOYSA-N
MW564.67 g/mol
LogP6.22
Rot. Bonds9

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid (PubChem CID 59447540) has the molecular formula C32H28N4O4S and a molecular weight of 564.67 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid
PubChem CID59447540
Molecular FormulaC32H28N4O4S
Molecular Weight564.67 g/mol
Exact Mass564.18
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(CCCOc3ccccc3)c(C(=O)O)n1)CC2
InChIInChI=1S/C32H28N4O4S/c37-30(35-32-33-26-13-4-5-14-27(26)41-32)24-12-6-8-21-17-18-36(20-25(21)24)28-16-15-22(29(34-28)31(38)39)9-7-19-40-23-10-2-1-3-11-23/h1-6,8,10-16H,7,9,17-20H2,(H,38,39)(H,33,35,37)
InChIKeyPKEFYKXFFFEGCZ-UHFFFAOYSA-N
XLogP6.22
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.67
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid (CID 59447540) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(CCCOc3ccccc3)c(C(=O)O)n1)CC2.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid?
The InChIKey is PKEFYKXFFFEGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O4S/c37-30(35-32-33-26-13-4-5-14-27(26)41-32)24-12-6-8-21-17-18-36(20-25(21)24)28-16-15-22(29(34-28)31(38)39)9-7-19-40-23-10-2-1-3-11-23/h1-6,8,10-16H,7,9,17-20H2,(H,38,39)(H,33,35,37).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid has a molecular weight of 564.67 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3-phenoxypropyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 59447540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).