6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide

C169H198F3N19O18S — CID 159535453

IUPAC6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide
SMILESCC(=O)CCCCOc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CS(=O)(=O)N1CCC(Cc2cccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.Cc1ccc2cc(C(=O)NC[C@@H](O)CN3CCc4ccccc4C3)ccc2n1.Cc1ccc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccc2n1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1ccc2ncccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2ncccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc(CC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C27H34F3N3O2.C26H35N3O4S.C26H33NO4.2C23H25N3O2.2C22H23N3O2/c28-27(29,30)19-32-11-8-20(9-12-32)14-21-4-3-7-23(15-21)26(35)31-16-25(34)18-33-13-10-22-5-1-2-6-24(22)17-33;1-34(32,33)29-13-9-20(10-14-29)15-21-5-4-8-23(16-21)26(31)27-17-25(30)19-28-12-11-22-6-2-3-7-24(22)18-28;1-20(28)7-4-5-16-31-25-11-6-10-22(17-25)26(30)13-12-24(29)19-27-15-14-21-8-2-3-9-23(21)18-27;2*1-16-6-7-18-12-19(8-9-22(18)25-16)23(28)24-13-21(27)15-26-11-10-17-4-2-3-5-20(17)14-26;2*26-20(15-25-11-9-16-4-1-2-5-19(16)14-25)13-24-22(27)18-7-8-21-17(12-18)6-3-10-23-21/h1-7,15,20,25,34H,8-14,16-19H2,(H,31,35);2-8,16,20,25,30H,9-15,17-19H2,1H3,(H,27,31);2-3,6,8-11,17,24,29H,4-5,7,12-16,18-19H2,1H3;2*2-9,12,21,27H,10-11,13-15H2,1H3,(H,24,28);2*1-8,10,12,20,26H,9,11,13-15H2,(H,24,27)/t2*25-;;2*21-;2*20-/m00.1010/s1
InChIKeyMDNHXTHUBYJRCO-SRXGAVESSA-N
MW2872.62 g/mol
LogP20.06
Rot. Bonds48

About 6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide

6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide (PubChem CID 159535453) has the molecular formula C169H198F3N19O18S and a molecular weight of 2872.62 g/mol. Its IUPAC name is 6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide
PubChem CID159535453
Molecular FormulaC169H198F3N19O18S
Molecular Weight2872.62 g/mol
Exact Mass2870.48
IUPAC Name6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide
SMILESCC(=O)CCCCOc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CS(=O)(=O)N1CCC(Cc2cccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.Cc1ccc2cc(C(=O)NC[C@@H](O)CN3CCc4ccccc4C3)ccc2n1.Cc1ccc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccc2n1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1ccc2ncccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2ncccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc(CC2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C27H34F3N3O2.C26H35N3O4S.C26H33NO4.2C23H25N3O2.2C22H23N3O2/c28-27(29,30)19-32-11-8-20(9-12-32)14-21-4-3-7-23(15-21)26(35)31-16-25(34)18-33-13-10-22-5-1-2-6-24(22)17-33;1-34(32,33)29-13-9-20(10-14-29)15-21-5-4-8-23(16-21)26(31)27-17-25(30)19-28-12-11-22-6-2-3-7-24(22)18-28;1-20(28)7-4-5-16-31-25-11-6-10-22(17-25)26(30)13-12-24(29)19-27-15-14-21-8-2-3-9-23(21)18-27;2*1-16-6-7-18-12-19(8-9-22(18)25-16)23(28)24-13-21(27)15-26-11-10-17-4-2-3-5-20(17)14-26;2*26-20(15-25-11-9-16-4-1-2-5-19(16)14-25)13-24-22(27)18-7-8-21-17(12-18)6-3-10-23-21/h1-7,15,20,25,34H,8-14,16-19H2,(H,31,35);2-8,16,20,25,30H,9-15,17-19H2,1H3,(H,27,31);2-3,6,8-11,17,24,29H,4-5,7,12-16,18-19H2,1H3;2*2-9,12,21,27H,10-11,13-15H2,1H3,(H,24,28);2*1-8,10,12,20,26H,9,11,13-15H2,(H,24,27)/t2*25-;;2*21-;2*20-/m00.1010/s1
InChIKeyMDNHXTHUBYJRCO-SRXGAVESSA-N
XLogP20.06
TPSA474.44 Ų
H-Bond Donors13
H-Bond Acceptors30
Rotatable Bonds48
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002872.62
LogP ≤ 520.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide with MolForge

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Related Compounds

4-benzylsulfonyl-2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-2,3-dihydro-1,4-benzoxazine;N-(2,4-difluorophenyl)-7-[4-(4-ethylcyclohexyl)phenyl]quinoline-4-carboxamide;7-[4-(4-ethylcyclohexyl)phenyl]-N-(2-ethylphenyl)quinoline-4-carboxamide;2-ethyl-7-[4-(4-ethylcyclohexyl)phenyl]-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 158020602
CID 158309969
CID 158309969
1-[4-(1-acetylpyrrolidin-3-yl)oxyphenyl]-5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentan-1-one;5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-1-[3-[[methyl(2-oxopropyl)amino]methyl]phenyl]pentan-1-one;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-methylsulfonylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(piperidin-4-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(1-propan-2-ylpyrrolidin-3-yl)oxybenzamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-(pyrrolidin-3-ylmethyl)pyridine-4-carboxamide;N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]oxybenzamide
CID 158376787
2-[3-[8-[[1-(cyclopropanecarbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]acetonitrile;3-[8-[[1-(2-cyclopropylacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;3-[8-[[1-(2-hydroxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;N-(1-methylsulfonylpiperidin-4-yl)-6-phenylisoquinolin-8-amine;3-[8-[1-[6-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
CID 158842155
3-fluoro-N-methyl-4-[1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]benzamide;N-[5-[9-[4-(methanesulfonamido)phenyl]-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-methylphenyl]prop-2-enamide;N-[2-methyl-5-[2-oxo-9-[(E)-2-phenylethenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide;N-[2-methyl-5-[2-oxo-9-[4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]benzo[h][1,6]naphthyridin-1-yl]phenyl]prop-2-enamide;4-[1-[4-methyl-3-(prop-2-enoylamino)phenyl]-2-oxobenzo[h][1,6]naphthyridin-9-yl]benzamide
CID 159010854
CID 159321144
CID 159321144
CID 159395237
CID 159395237
CID 159530796
CID 159530796
CID 159585351
CID 159585351
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane
CID 159664981
CID 159747935
CID 159747935
3-benzyl-4-[3-[(4-ethylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinoline;[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]-piperidin-1-ylmethanone;2-[3-[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]phenyl]propan-2-ol;N-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methyl]-5-ethylnaphthalen-1-amine
CID 160329393

Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide?
The IUPAC name of 6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide (CID 159535453) is 6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide is CC(=O)CCCCOc1cccc(C(=O)CCC(O)CN2CCc3ccccc3C2)c1.CS(=O)(=O)N1CCC(Cc2cccc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)c2)CC1.Cc1ccc2cc(C(=O)NC[C@@H](O)CN3CCc4ccccc4C3)ccc2n1.Cc1ccc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ccc2n1.O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1ccc2ncccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2ncccc2c1.O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc(CC2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of 6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide?
The InChIKey is MDNHXTHUBYJRCO-SRXGAVESSA-N. The full InChI is InChI=1S/C27H34F3N3O2.C26H35N3O4S.C26H33NO4.2C23H25N3O2.2C22H23N3O2/c28-27(29,30)19-32-11-8-20(9-12-32)14-21-4-3-7-23(15-21)26(35)31-16-25(34)18-33-13-10-22-5-1-2-6-24(22)17-33;1-34(32,33)29-13-9-20(10-14-29)15-21-5-4-8-23(16-21)26(31)27-17-25(30)19-28-12-11-22-6-2-3-7-24(22)18-28;1-20(28)7-4-5-16-31-25-11-6-10-22(17-25)26(30)13-12-24(29)19-27-15-14-21-8-2-3-9-23(21)18-27;2*1-16-6-7-18-12-19(8-9-22(18)25-16)23(28)24-13-21(27)15-26-11-10-17-4-2-3-5-20(17)14-26;2*26-20(15-25-11-9-16-4-1-2-5-19(16)14-25)13-24-22(27)18-7-8-21-17(12-18)6-3-10-23-21/h1-7,15,20,25,34H,8-14,16-19H2,(H,31,35);2-8,16,20,25,30H,9-15,17-19H2,1H3,(H,27,31);2-3,6,8-11,17,24,29H,4-5,7,12-16,18-19H2,1H3;2*2-9,12,21,27H,10-11,13-15H2,1H3,(H,24,28);2*1-8,10,12,20,26H,9,11,13-15H2,(H,24,27)/t2*25-;;2*21-;2*20-/m00.1010/s1.
What are the key properties of 6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide?
6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide has a molecular weight of 2872.62 g/mol, XLogP of 20.06, 48 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxypentanoyl]phenoxy]hexan-2-one;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-methylquinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]benzamide;N-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]quinoline-6-carboxamide;N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 159535453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).