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

C177H142N24O21S5 — CID 161112190

IUPAC6-[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
SMILESCC(C)(C)OC(=O)Nc1cccc(OCc2cccc(-c3ccc(-c4ccc5c(c4)N(C(=O)Nc4nc6ccccc6s4)CCC5)nc3C(=O)O)c2)c1.Cc1cccc(OCc2cccc(-c3ccc(-c4ccc5c(c4)N(C(=O)Nc4nc6ccccc6s4)CCC5)nc3C(=O)O)c2)c1.Cc1nc2ccc(-c3ccc(-c4ccc5c(c4)N(C(=O)Nc4nc6ccccc6s4)CCC5)nc3C(=O)O)cc2c(=O)[nH]1.O=C(O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)ccc1-c1ccc2[nH]ccc2c1.O=C(O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)ccc1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C41H37N5O6S.C37H30N4O4S.C36H28N4O4S.C32H24N6O4S.C31H23N5O3S/c1-41(2,3)52-40(50)42-29-12-7-13-30(23-29)51-24-25-9-6-10-27(21-25)31-18-19-32(43-36(31)37(47)48)28-17-16-26-11-8-20-46(34(26)22-28)39(49)45-38-44-33-14-4-5-15-35(33)53-38;1-23-7-4-11-28(19-23)45-22-24-8-5-9-26(20-24)29-16-17-30(38-34(29)35(42)43)27-15-14-25-10-6-18-41(32(25)21-27)37(44)40-36-39-31-12-2-3-13-33(31)46-36;41-34(42)33-31(44-22-23-12-14-25(15-13-23)24-7-2-1-3-8-24)19-18-28(37-33)27-17-16-26-9-6-20-40(30(26)21-27)36(43)39-35-38-29-10-4-5-11-32(29)45-35;1-17-33-24-12-10-19(15-22(24)29(39)34-17)21-11-13-23(35-28(21)30(40)41)20-9-8-18-5-4-14-38(26(18)16-20)32(42)37-31-36-25-6-2-3-7-27(25)43-31;37-29(38)28-22(19-9-11-23-21(16-19)13-14-32-23)10-12-24(33-28)20-8-7-18-4-3-15-36(26(18)17-20)31(39)35-30-34-25-5-1-2-6-27(25)40-30/h4-7,9-10,12-19,21-23H,8,11,20,24H2,1-3H3,(H,42,50)(H,47,48)(H,44,45,49);2-5,7-9,11-17,19-21H,6,10,18,22H2,1H3,(H,42,43)(H,39,40,44);1-5,7-8,10-19,21H,6,9,20,22H2,(H,41,42)(H,38,39,43);2-3,6-13,15-16H,4-5,14H2,1H3,(H,40,41)(H,33,34,39)(H,36,37,42);1-2,5-14,16-17,32H,3-4,15H2,(H,37,38)(H,34,35,39)
InChIKeyUJVLPFWJWKWCOR-UHFFFAOYSA-N
MW3101.56 g/mol
LogP39.96
Rot. Bonds30

About 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

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 (PubChem CID 161112190) has the molecular formula C177H142N24O21S5 and a molecular weight of 3101.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID161112190
Molecular FormulaC177H142N24O21S5
Molecular Weight3101.56 g/mol
Exact Mass3098.94
IUPAC Name6-[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
SMILESCC(C)(C)OC(=O)Nc1cccc(OCc2cccc(-c3ccc(-c4ccc5c(c4)N(C(=O)Nc4nc6ccccc6s4)CCC5)nc3C(=O)O)c2)c1.Cc1cccc(OCc2cccc(-c3ccc(-c4ccc5c(c4)N(C(=O)Nc4nc6ccccc6s4)CCC5)nc3C(=O)O)c2)c1.Cc1nc2ccc(-c3ccc(-c4ccc5c(c4)N(C(=O)Nc4nc6ccccc6s4)CCC5)nc3C(=O)O)cc2c(=O)[nH]1.O=C(O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)ccc1-c1ccc2[nH]ccc2c1.O=C(O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)ccc1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C41H37N5O6S.C37H30N4O4S.C36H28N4O4S.C32H24N6O4S.C31H23N5O3S/c1-41(2,3)52-40(50)42-29-12-7-13-30(23-29)51-24-25-9-6-10-27(21-25)31-18-19-32(43-36(31)37(47)48)28-17-16-26-11-8-20-46(34(26)22-28)39(49)45-38-44-33-14-4-5-15-35(33)53-38;1-23-7-4-11-28(19-23)45-22-24-8-5-9-26(20-24)29-16-17-30(38-34(29)35(42)43)27-15-14-25-10-6-18-41(32(25)21-27)37(44)40-36-39-31-12-2-3-13-33(31)46-36;41-34(42)33-31(44-22-23-12-14-25(15-13-23)24-7-2-1-3-8-24)19-18-28(37-33)27-17-16-26-9-6-20-40(30(26)21-27)36(43)39-35-38-29-10-4-5-11-32(29)45-35;1-17-33-24-12-10-19(15-22(24)29(39)34-17)21-11-13-23(35-28(21)30(40)41)20-9-8-18-5-4-14-38(26(18)16-20)32(42)37-31-36-25-6-2-3-7-27(25)43-31;37-29(38)28-22(19-9-11-23-21(16-19)13-14-32-23)10-12-24(33-28)20-8-7-18-4-3-15-36(26(18)17-20)31(39)35-30-34-25-5-1-2-6-27(25)40-30/h4-7,9-10,12-19,21-23H,8,11,20,24H2,1-3H3,(H,42,50)(H,47,48)(H,44,45,49);2-5,7-9,11-17,19-21H,6,10,18,22H2,1H3,(H,42,43)(H,39,40,44);1-5,7-8,10-19,21H,6,9,20,22H2,(H,41,42)(H,38,39,43);2-3,6-13,15-16H,4-5,14H2,1H3,(H,40,41)(H,33,34,39)(H,36,37,42);1-2,5-14,16-17,32H,3-4,15H2,(H,37,38)(H,34,35,39)
InChIKeyUJVLPFWJWKWCOR-UHFFFAOYSA-N
XLogP39.96
TPSA604.66 Ų
H-Bond Donors13
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms227
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003101.56
LogP ≤ 539.96
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1032

Analyze 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 with MolForge

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Related Compounds

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
6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]-3-(2-methylphenyl)pyridine-2-carboxylic acid
CID 46841060
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
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
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-[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
6-[4-(1,3-benzothiazol-2-ylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-3-(3-phenoxypropoxy)pyridine-2-carboxylic acid
CID 46841058
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
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
3-[1-[[3-[2-[[(2R)-2-[[4-[[(2S)-1-amino-1-oxopropan-2-yl]-[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]phenyl]methoxycarbonylamino]-3-sulfopropanoyl]-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-2H-quinolin-7-yl]pyridine-2-carboxylic acid
CID 122700815
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-(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)Nc1cccc(OCc2cccc(-c3ccc(-c4ccc5c(c4)N(C(=O)Nc4nc6ccccc6s4)CCC5)nc3C(=O)O)c2)c1.Cc1cccc(OCc2cccc(-c3ccc(-c4ccc5c(c4)N(C(=O)Nc4nc6ccccc6s4)CCC5)nc3C(=O)O)c2)c1.Cc1nc2ccc(-c3ccc(-c4ccc5c(c4)N(C(=O)Nc4nc6ccccc6s4)CCC5)nc3C(=O)O)cc2c(=O)[nH]1.O=C(O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)ccc1-c1ccc2[nH]ccc2c1.O=C(O)c1nc(-c2ccc3c(c2)N(C(=O)Nc2nc4ccccc4s2)CCC3)ccc1OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is UJVLPFWJWKWCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N5O6S.C37H30N4O4S.C36H28N4O4S.C32H24N6O4S.C31H23N5O3S/c1-41(2,3)52-40(50)42-29-12-7-13-30(23-29)51-24-25-9-6-10-27(21-25)31-18-19-32(43-36(31)37(47)48)28-17-16-26-11-8-20-46(34(26)22-28)39(49)45-38-44-33-14-4-5-15-35(33)53-38;1-23-7-4-11-28(19-23)45-22-24-8-5-9-26(20-24)29-16-17-30(38-34(29)35(42)43)27-15-14-25-10-6-18-41(32(25)21-27)37(44)40-36-39-31-12-2-3-13-33(31)46-36;41-34(42)33-31(44-22-23-12-14-25(15-13-23)24-7-2-1-3-8-24)19-18-28(37-33)27-17-16-26-9-6-20-40(30(26)21-27)36(43)39-35-38-29-10-4-5-11-32(29)45-35;1-17-33-24-12-10-19(15-22(24)29(39)34-17)21-11-13-23(35-28(21)30(40)41)20-9-8-18-5-4-14-38(26(18)16-20)32(42)37-31-36-25-6-2-3-7-27(25)43-31;37-29(38)28-22(19-9-11-23-21(16-19)13-14-32-23)10-12-24(33-28)20-8-7-18-4-3-15-36(26(18)17-20)31(39)35-30-34-25-5-1-2-6-27(25)40-30/h4-7,9-10,12-19,21-23H,8,11,20,24H2,1-3H3,(H,42,50)(H,47,48)(H,44,45,49);2-5,7-9,11-17,19-21H,6,10,18,22H2,1H3,(H,42,43)(H,39,40,44);1-5,7-8,10-19,21H,6,9,20,22H2,(H,41,42)(H,38,39,43);2-3,6-13,15-16H,4-5,14H2,1H3,(H,40,41)(H,33,34,39)(H,36,37,42);1-2,5-14,16-17,32H,3-4,15H2,(H,37,38)(H,34,35,39).
What are the key properties of 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?
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 has a molecular weight of 3101.56 g/mol, XLogP of 39.96, 30 rotatable bonds, 13 hydrogen bond donors, and 32 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-(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 is sourced from PubChem (CID 161112190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).