6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid

C34H34N6O4S — CID 46841608

IUPAC6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid
SMILESCN(C)c1ccc(CNCCOc2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1
InChIInChI=1S/C34H34N6O4S/c1-39(2)25-13-9-22(10-14-25)21-35-17-19-44-29-16-15-26(36-31(29)32(41)42)24-12-11-23-6-5-18-40(28(23)20-24)34(43)38-33-37-27-7-3-4-8-30(27)45-33/h3-4,7-16,20,35H,5-6,17-19,21H2,1-2H3,(H,41,42)(H,37,38,43)
InChIKeyIGRYCCZPZKOHII-UHFFFAOYSA-N
MW622.75 g/mol
LogP6.28
Rot. Bonds10

About 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid

6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid (PubChem CID 46841608) has the molecular formula C34H34N6O4S and a molecular weight of 622.75 g/mol. Its IUPAC name is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid
PubChem CID46841608
Molecular FormulaC34H34N6O4S
Molecular Weight622.75 g/mol
Exact Mass622.24
IUPAC Name6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid
SMILESCN(C)c1ccc(CNCCOc2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1
InChIInChI=1S/C34H34N6O4S/c1-39(2)25-13-9-22(10-14-25)21-35-17-19-44-29-16-15-26(36-31(29)32(41)42)24-12-11-23-6-5-18-40(28(23)20-24)34(43)38-33-37-27-7-3-4-8-30(27)45-33/h3-4,7-16,20,35H,5-6,17-19,21H2,1-2H3,(H,41,42)(H,37,38,43)
InChIKeyIGRYCCZPZKOHII-UHFFFAOYSA-N
XLogP6.28
TPSA119.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.75
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid?
The IUPAC name of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid (CID 46841608) is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid is CN(C)c1ccc(CNCCOc2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1.
What is the InChIKey of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid?
The InChIKey is IGRYCCZPZKOHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O4S/c1-39(2)25-13-9-22(10-14-25)21-35-17-19-44-29-16-15-26(36-31(29)32(41)42)24-12-11-23-6-5-18-40(28(23)20-24)34(43)38-33-37-27-7-3-4-8-30(27)45-33/h3-4,7-16,20,35H,5-6,17-19,21H2,1-2H3,(H,41,42)(H,37,38,43).
What are the key properties of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid?
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid has a molecular weight of 622.75 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[[4-(dimethylamino)phenyl]methylamino]ethoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 46841608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).