(4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one

C196H278Br6Cl5F3N14O20 — CID 165046841

IUPAC(4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one
SMILESC=C(C(C)C)[C@H](CCNCCCn1ccnc1)c1ccc(Br)cc1.CC(C)C(=O)C(CCNC1CCOCC1)c1ccc(Cl)cc1.CC(C)C(=O)C(CCNCC(O)C(F)(F)F)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNC(CO)C1CCOCC1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CCNC(CO)c1ccccc1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CCNC1CCCCC1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CCNC1CCOCC1)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNCC(N)=O)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNCC1(O)CC1)c1ccc(Br)cc1.CC(O)CNCC[C@@H](C(=O)C(C)C)c1ccc(Cl)cc1.COCCNCC[C@@H](C(=O)C(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H26ClNO2.C20H28BrN3.C20H30ClNO3.C19H28ClNO.C18H26BrNO2.C18H26ClNO2.C17H24BrNO2.C16H21BrF3NO2.C16H24BrNO2.C16H24ClNO2.C15H21BrN2O2/c1-15(2)21(25)19(16-8-10-18(22)11-9-16)12-13-23-20(14-24)17-6-4-3-5-7-17;1-16(2)17(3)20(18-5-7-19(21)8-6-18)9-11-22-10-4-13-24-14-12-23-15-24;1-14(2)20(24)18(15-3-5-17(21)6-4-15)7-10-22-19(13-23)16-8-11-25-12-9-16;1-14(2)19(22)18(15-8-10-16(20)11-9-15)12-13-21-17-6-4-3-5-7-17;2*1-13(2)18(21)17(14-3-5-15(19)6-4-14)7-10-20-16-8-11-22-12-9-16;1-12(2)16(20)15(13-3-5-14(18)6-4-13)7-10-19-11-17(21)8-9-17;1-10(2)15(23)13(11-3-5-12(17)6-4-11)7-8-21-9-14(22)16(18,19)20;1-12(2)16(19)15(8-9-18-10-11-20-3)13-4-6-14(17)7-5-13;1-11(2)16(20)15(8-9-18-10-12(3)19)13-4-6-14(17)7-5-13;1-10(2)15(20)13(7-8-18-9-14(17)19)11-3-5-12(16)6-4-11/h3-11,15,19-20,23-24H,12-14H2,1-2H3;5-8,12,14-16,20,22H,3-4,9-11,13H2,1-2H3;3-6,14,16,18-19,22-23H,7-13H2,1-2H3;8-11,14,17-18,21H,3-7,12-13H2,1-2H3;2*3-6,13,16-17,20H,7-12H2,1-2H3;3-6,12,15,19,21H,7-11H2,1-2H3;3-6,10,13-14,21-22H,7-9H2,1-2H3;4-7,12,15,18H,8-11H2,1-3H3;4-7,11-12,15,18-19H,8-10H2,1-3H3;3-6,10,13,18H,7-9H2,1-2H3,(H2,17,19)/t19-,20?;20-;18-,19?;18-;17-;;15-;;15-;12?,15-;13-/m10111.1.111/s1
InChIKeyPATUDBWYDCIWOU-PXDZUIPGSA-N
MW3864.14 g/mol
LogP41.01
Rot. Bonds90

About (4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one

(4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one (PubChem CID 165046841) has the molecular formula C196H278Br6Cl5F3N14O20 and a molecular weight of 3864.14 g/mol. Its IUPAC name is (4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one.

Molecular Properties

Compound Name(4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one
PubChem CID165046841
Molecular FormulaC196H278Br6Cl5F3N14O20
Molecular Weight3864.14 g/mol
Exact Mass3853.47
IUPAC Name(4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one
SMILESC=C(C(C)C)[C@H](CCNCCCn1ccnc1)c1ccc(Br)cc1.CC(C)C(=O)C(CCNC1CCOCC1)c1ccc(Cl)cc1.CC(C)C(=O)C(CCNCC(O)C(F)(F)F)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNC(CO)C1CCOCC1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CCNC(CO)c1ccccc1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CCNC1CCCCC1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CCNC1CCOCC1)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNCC(N)=O)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNCC1(O)CC1)c1ccc(Br)cc1.CC(O)CNCC[C@@H](C(=O)C(C)C)c1ccc(Cl)cc1.COCCNCC[C@@H](C(=O)C(C)C)c1ccc(Br)cc1
InChIInChI=1S/C21H26ClNO2.C20H28BrN3.C20H30ClNO3.C19H28ClNO.C18H26BrNO2.C18H26ClNO2.C17H24BrNO2.C16H21BrF3NO2.C16H24BrNO2.C16H24ClNO2.C15H21BrN2O2/c1-15(2)21(25)19(16-8-10-18(22)11-9-16)12-13-23-20(14-24)17-6-4-3-5-7-17;1-16(2)17(3)20(18-5-7-19(21)8-6-18)9-11-22-10-4-13-24-14-12-23-15-24;1-14(2)20(24)18(15-3-5-17(21)6-4-15)7-10-22-19(13-23)16-8-11-25-12-9-16;1-14(2)19(22)18(15-8-10-16(20)11-9-15)12-13-21-17-6-4-3-5-7-17;2*1-13(2)18(21)17(14-3-5-15(19)6-4-14)7-10-20-16-8-11-22-12-9-16;1-12(2)16(20)15(13-3-5-14(18)6-4-13)7-10-19-11-17(21)8-9-17;1-10(2)15(23)13(11-3-5-12(17)6-4-11)7-8-21-9-14(22)16(18,19)20;1-12(2)16(19)15(8-9-18-10-11-20-3)13-4-6-14(17)7-5-13;1-11(2)16(20)15(8-9-18-10-12(3)19)13-4-6-14(17)7-5-13;1-10(2)15(20)13(7-8-18-9-14(17)19)11-3-5-12(16)6-4-11/h3-11,15,19-20,23-24H,12-14H2,1-2H3;5-8,12,14-16,20,22H,3-4,9-11,13H2,1-2H3;3-6,14,16,18-19,22-23H,7-13H2,1-2H3;8-11,14,17-18,21H,3-7,12-13H2,1-2H3;2*3-6,13,16-17,20H,7-12H2,1-2H3;3-6,12,15,19,21H,7-11H2,1-2H3;3-6,10,13-14,21-22H,7-9H2,1-2H3;4-7,12,15,18H,8-11H2,1-3H3;4-7,11-12,15,18-19H,8-10H2,1-3H3;3-6,10,13,18H,7-9H2,1-2H3,(H2,17,19)/t19-,20?;20-;18-,19?;18-;17-;;15-;;15-;12?,15-;13-/m10111.1.111/s1
InChIKeyPATUDBWYDCIWOU-PXDZUIPGSA-N
XLogP41.01
TPSA502.01 Ų
H-Bond Donors17
H-Bond Acceptors33
Rotatable Bonds90
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003864.14
LogP ≤ 541.01
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze (4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one?
The IUPAC name of (4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one (CID 165046841) is (4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one.
What is the SMILES notation for (4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one?
The canonical SMILES for (4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one is C=C(C(C)C)[C@H](CCNCCCn1ccnc1)c1ccc(Br)cc1.CC(C)C(=O)C(CCNC1CCOCC1)c1ccc(Cl)cc1.CC(C)C(=O)C(CCNCC(O)C(F)(F)F)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNC(CO)C1CCOCC1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CCNC(CO)c1ccccc1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CCNC1CCCCC1)c1ccc(Cl)cc1.CC(C)C(=O)[C@H](CCNC1CCOCC1)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNCC(N)=O)c1ccc(Br)cc1.CC(C)C(=O)[C@H](CCNCC1(O)CC1)c1ccc(Br)cc1.CC(O)CNCC[C@@H](C(=O)C(C)C)c1ccc(Cl)cc1.COCCNCC[C@@H](C(=O)C(C)C)c1ccc(Br)cc1.
What is the InChIKey of (4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one?
The InChIKey is PATUDBWYDCIWOU-PXDZUIPGSA-N. The full InChI is InChI=1S/C21H26ClNO2.C20H28BrN3.C20H30ClNO3.C19H28ClNO.C18H26BrNO2.C18H26ClNO2.C17H24BrNO2.C16H21BrF3NO2.C16H24BrNO2.C16H24ClNO2.C15H21BrN2O2/c1-15(2)21(25)19(16-8-10-18(22)11-9-16)12-13-23-20(14-24)17-6-4-3-5-7-17;1-16(2)17(3)20(18-5-7-19(21)8-6-18)9-11-22-10-4-13-24-14-12-23-15-24;1-14(2)20(24)18(15-3-5-17(21)6-4-15)7-10-22-19(13-23)16-8-11-25-12-9-16;1-14(2)19(22)18(15-8-10-16(20)11-9-15)12-13-21-17-6-4-3-5-7-17;2*1-13(2)18(21)17(14-3-5-15(19)6-4-14)7-10-20-16-8-11-22-12-9-16;1-12(2)16(20)15(13-3-5-14(18)6-4-13)7-10-19-11-17(21)8-9-17;1-10(2)15(23)13(11-3-5-12(17)6-4-11)7-8-21-9-14(22)16(18,19)20;1-12(2)16(19)15(8-9-18-10-11-20-3)13-4-6-14(17)7-5-13;1-11(2)16(20)15(8-9-18-10-12(3)19)13-4-6-14(17)7-5-13;1-10(2)15(20)13(7-8-18-9-14(17)19)11-3-5-12(16)6-4-11/h3-11,15,19-20,23-24H,12-14H2,1-2H3;5-8,12,14-16,20,22H,3-4,9-11,13H2,1-2H3;3-6,14,16,18-19,22-23H,7-13H2,1-2H3;8-11,14,17-18,21H,3-7,12-13H2,1-2H3;2*3-6,13,16-17,20H,7-12H2,1-2H3;3-6,12,15,19,21H,7-11H2,1-2H3;3-6,10,13-14,21-22H,7-9H2,1-2H3;4-7,12,15,18H,8-11H2,1-3H3;4-7,11-12,15,18-19H,8-10H2,1-3H3;3-6,10,13,18H,7-9H2,1-2H3,(H2,17,19)/t19-,20?;20-;18-,19?;18-;17-;;15-;;15-;12?,15-;13-/m10111.1.111/s1.
What are the key properties of (4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one?
(4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one has a molecular weight of 3864.14 g/mol, XLogP of 41.01, 90 rotatable bonds, 17 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-bromophenyl)-6-[(1-hydroxycyclopropyl)methylamino]-2-methylhexan-3-one;(3S)-3-(4-bromophenyl)-N-(3-imidazol-1-ylpropyl)-5-methyl-4-methylidenehexan-1-amine;(4R)-4-(4-bromophenyl)-6-(2-methoxyethylamino)-2-methylhexan-3-one;(4R)-4-(4-bromophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one;2-[[(3R)-3-(4-bromophenyl)-5-methyl-4-oxohexyl]amino]acetamide;(4R)-4-(4-bromophenyl)-2-methyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexan-3-one;(4R)-4-(4-chlorophenyl)-6-(cyclohexylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[[2-hydroxy-1-(oxan-4-yl)ethyl]amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-[(2-hydroxy-1-phenylethyl)amino]-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-6-(2-hydroxypropylamino)-2-methylhexan-3-one;(4R)-4-(4-chlorophenyl)-2-methyl-6-(oxan-4-ylamino)hexan-3-one is sourced from PubChem (CID 165046841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).