6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid

C37H37N5O7S — CID 59418671

IUPAC6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(OCCOc2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1
InChIInChI=1S/C37H37N5O7S/c1-37(2,3)49-36(46)38-22-23-10-14-26(15-11-23)47-19-20-48-30-17-16-27(39-32(30)33(43)44)25-13-12-24-7-6-18-42(29(24)21-25)35(45)41-34-40-28-8-4-5-9-31(28)50-34/h4-5,8-17,21H,6-7,18-20,22H2,1-3H3,(H,38,46)(H,43,44)(H,40,41,45)
InChIKeyJUUVGQKVTGMXDP-UHFFFAOYSA-N
MW695.80 g/mol
LogP7.52
Rot. Bonds10

About 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid

6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid (PubChem CID 59418671) has the molecular formula C37H37N5O7S and a molecular weight of 695.80 g/mol. Its IUPAC name is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid
PubChem CID59418671
Molecular FormulaC37H37N5O7S
Molecular Weight695.80 g/mol
Exact Mass695.24
IUPAC Name6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NCc1ccc(OCCOc2ccc(-c3ccc4c(c3)N(C(=O)Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1
InChIInChI=1S/C37H37N5O7S/c1-37(2,3)49-36(46)38-22-23-10-14-26(15-11-23)47-19-20-48-30-17-16-27(39-32(30)33(43)44)25-13-12-24-7-6-18-42(29(24)21-25)35(45)41-34-40-28-8-4-5-9-31(28)50-34/h4-5,8-17,21H,6-7,18-20,22H2,1-3H3,(H,38,46)(H,43,44)(H,40,41,45)
InChIKeyJUUVGQKVTGMXDP-UHFFFAOYSA-N
XLogP7.52
TPSA152.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.80
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid
CID 46841060
6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid
CID 46841058
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
CID 46842207
7-[4-acetyl-5-(3-phenoxypropyl)-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 131971855
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(1H-indol-5-yl)pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[3-[(3-methylphenoxy)methyl]phenyl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]methyl]phenyl]pyridine-2-carboxylic acid;6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[(4-phenylphenyl)methoxy]pyridine-2-carboxylic acid
CID 161112190
7-[4-acetyl-5-[(E)-prop-1-enyl]-1,3-thiazol-2-yl]-N-(1,3-benzothiazol-2-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 131971836
5-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]propyl]-2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1,3-thiazole-4-carboxylic acid
CID 125314623
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[1-[[3,5-dimethyl-7-[2-[methyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfopropanoyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 122700540
N-(1,3-benzothiazol-2-yl)-7-(10-methyl-8,10-dioxo-10λ6-thia-6-azatricyclo[9.3.1.02,7]pentadeca-1(15),2(7),3,5,9,11,13-heptaen-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 91252518
3-[3-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-1-[[3,5-dimethyl-7-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
CID 175367837
5-[3-(3-aminophenoxy)propyl]-2-[1-(1,3-benzothiazol-2-ylcarbamoyl)-4-[2-[[7-[4-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-2H-quinoline-1-carbonyl]amino]-1,3-benzothiazol-6-yl]-3,4-dihydro-2H-quinolin-7-yl]-1,3-thiazole-4-carboxylic acid
CID 137465383

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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid (CID 59418671) is 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)NCc1ccc(OCCOc2ccc(-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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid?
The InChIKey is JUUVGQKVTGMXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N5O7S/c1-37(2,3)49-36(46)38-22-23-10-14-26(15-11-23)47-19-20-48-30-17-16-27(39-32(30)33(43)44)25-13-12-24-7-6-18-42(29(24)21-25)35(45)41-34-40-28-8-4-5-9-31(28)50-34/h4-5,8-17,21H,6-7,18-20,22H2,1-3H3,(H,38,46)(H,43,44)(H,40,41,45).
What are the key properties of 6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid?
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid has a molecular weight of 695.80 g/mol, XLogP of 7.52, 10 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 59418671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).