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

C33H30N4O4S — CID 59447641

IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxybutyl)pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(CCCCOc3ccccc3)c(C(=O)O)n1)CC2
InChIInChI=1S/C33H30N4O4S/c38-31(36-33-34-27-14-4-5-15-28(27)42-33)25-13-8-10-22-18-19-37(21-26(22)25)29-17-16-23(30(35-29)32(39)40)9-6-7-20-41-24-11-2-1-3-12-24/h1-5,8,10-17H,6-7,9,18-21H2,(H,39,40)(H,34,36,38)
InChIKeyUGRNPJZPFFMRNS-UHFFFAOYSA-N
MW578.69 g/mol
LogP6.61
Rot. Bonds10

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

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxybutyl)pyridine-2-carboxylic acid (PubChem CID 59447641) has the molecular formula C33H30N4O4S and a molecular weight of 578.69 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxybutyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxybutyl)pyridine-2-carboxylic acid
PubChem CID59447641
Molecular FormulaC33H30N4O4S
Molecular Weight578.69 g/mol
Exact Mass578.20
IUPAC Name6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxybutyl)pyridine-2-carboxylic acid
SMILESO=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(CCCCOc3ccccc3)c(C(=O)O)n1)CC2
InChIInChI=1S/C33H30N4O4S/c38-31(36-33-34-27-14-4-5-15-28(27)42-33)25-13-8-10-22-18-19-37(21-26(22)25)29-17-16-23(30(35-29)32(39)40)9-6-7-20-41-24-11-2-1-3-12-24/h1-5,8,10-17H,6-7,9,18-21H2,(H,39,40)(H,34,36,38)
InChIKeyUGRNPJZPFFMRNS-UHFFFAOYSA-N
XLogP6.61
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.69
LogP ≤ 56.61
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-(4-phenoxybutyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxybutyl)pyridine-2-carboxylic acid (CID 59447641) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxybutyl)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-(4-phenoxybutyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxybutyl)pyridine-2-carboxylic acid is O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(CCCCOc3ccccc3)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-(4-phenoxybutyl)pyridine-2-carboxylic acid?
The InChIKey is UGRNPJZPFFMRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N4O4S/c38-31(36-33-34-27-14-4-5-15-28(27)42-33)25-13-8-10-22-18-19-37(21-26(22)25)29-17-16-23(30(35-29)32(39)40)9-6-7-20-41-24-11-2-1-3-12-24/h1-5,8,10-17H,6-7,9,18-21H2,(H,39,40)(H,34,36,38).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxybutyl)pyridine-2-carboxylic acid?
6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-phenoxybutyl)pyridine-2-carboxylic acid has a molecular weight of 578.69 g/mol, XLogP of 6.61, 10 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-(4-phenoxybutyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 59447641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).