4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane

C237H320F4N20O25S2 — CID 159279784

IUPAC4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(C)cc4OC[C@@H]3c3ccccc3)cc2)CC1.COC(OC)C1CCNCC1.Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(O)cc1.Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6)CC5)CC4)c(F)cc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1.S
InChIInChI=1S/C44H46FN5O5.C44H47N5O5.C30H35NO3.C24H21F3O3S.C23H22O.2C17H20N4O3.C8H17NO2.15C2H6.H2S/c45-37-24-35-31(26-50(44(35)54)38-12-13-41(52)46-43(38)53)22-39(37)49-20-18-47(19-21-49)25-28-14-16-48(17-15-28)32-8-6-30(7-9-32)42-34-11-10-33(51)23-40(34)55-27-36(42)29-4-2-1-3-5-29;50-35-11-13-37-40(25-35)54-28-38(30-4-2-1-3-5-30)42(37)31-6-8-33(9-7-31)47-18-16-29(17-19-47)26-46-20-22-48(23-21-46)34-10-12-36-32(24-34)27-49(44(36)53)39-14-15-41(51)45-43(39)52;1-21-9-14-26-28(19-21)34-20-27(22-7-5-4-6-8-22)29(26)23-10-12-25(13-11-23)31-17-15-24(16-18-31)30(32-2)33-3;1-16-7-13-22-19(15-16)10-14-21(17-5-3-2-4-6-17)23(22)18-8-11-20(12-9-18)30-31(28,29)24(25,26)27;1-16-7-13-22-19(15-16)10-14-21(17-5-3-2-4-6-17)23(22)18-8-11-20(24)12-9-18;2*22-15-4-3-14(16(23)19-15)21-10-11-9-12(1-2-13(11)17(21)24)20-7-5-18-6-8-20;1-10-8(11-2)7-3-5-9-6-4-7;15*1-2;/h1-11,22-24,28,36,38,42,51H,12-21,25-27H2,(H,46,52,53);1-13,24-25,29,38-39,42,50H,14-23,26-28H2,(H,45,51,52);4-14,19,24,27,29-30H,15-18,20H2,1-3H3;2-9,11-13,15,21,23H,10,14H2,1H3;2-9,11-13,15,21,23-24H,10,14H2,1H3;2*1-2,9,14,18H,3-8,10H2,(H,19,22,23);7-9H,3-6H2,1-2H3;15*1-2H3;1H2/t36-,38+,42-;38-,39+,42-;27-,29-;2*21-,23+;2*14-;;;;;;;;;;;;;;;;;/m1111100................./s1
InChIKeyKYTOHDHZTFWHKS-UTWWTYLYSA-N
MW3989.41 g/mol
LogP44.75
Rot. Bonds33

About 4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane

4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane (PubChem CID 159279784) has the molecular formula C237H320F4N20O25S2 and a molecular weight of 3989.41 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane.

Molecular Properties

Compound Name4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane
PubChem CID159279784
Molecular FormulaC237H320F4N20O25S2
Molecular Weight3989.41 g/mol
Exact Mass3986.38
IUPAC Name4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(C)cc4OC[C@@H]3c3ccccc3)cc2)CC1.COC(OC)C1CCNCC1.Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(O)cc1.Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6)CC5)CC4)c(F)cc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1.S
InChIInChI=1S/C44H46FN5O5.C44H47N5O5.C30H35NO3.C24H21F3O3S.C23H22O.2C17H20N4O3.C8H17NO2.15C2H6.H2S/c45-37-24-35-31(26-50(44(35)54)38-12-13-41(52)46-43(38)53)22-39(37)49-20-18-47(19-21-49)25-28-14-16-48(17-15-28)32-8-6-30(7-9-32)42-34-11-10-33(51)23-40(34)55-27-36(42)29-4-2-1-3-5-29;50-35-11-13-37-40(25-35)54-28-38(30-4-2-1-3-5-30)42(37)31-6-8-33(9-7-31)47-18-16-29(17-19-47)26-46-20-22-48(23-21-46)34-10-12-36-32(24-34)27-49(44(36)53)39-14-15-41(51)45-43(39)52;1-21-9-14-26-28(19-21)34-20-27(22-7-5-4-6-8-22)29(26)23-10-12-25(13-11-23)31-17-15-24(16-18-31)30(32-2)33-3;1-16-7-13-22-19(15-16)10-14-21(17-5-3-2-4-6-17)23(22)18-8-11-20(12-9-18)30-31(28,29)24(25,26)27;1-16-7-13-22-19(15-16)10-14-21(17-5-3-2-4-6-17)23(22)18-8-11-20(24)12-9-18;2*22-15-4-3-14(16(23)19-15)21-10-11-9-12(1-2-13(11)17(21)24)20-7-5-18-6-8-20;1-10-8(11-2)7-3-5-9-6-4-7;15*1-2;/h1-11,22-24,28,36,38,42,51H,12-21,25-27H2,(H,46,52,53);1-13,24-25,29,38-39,42,50H,14-23,26-28H2,(H,45,51,52);4-14,19,24,27,29-30H,15-18,20H2,1-3H3;2-9,11-13,15,21,23H,10,14H2,1H3;2-9,11-13,15,21,23-24H,10,14H2,1H3;2*1-2,9,14,18H,3-8,10H2,(H,19,22,23);7-9H,3-6H2,1-2H3;15*1-2H3;1H2/t36-,38+,42-;38-,39+,42-;27-,29-;2*21-,23+;2*14-;;;;;;;;;;;;;;;;;/m1111100................./s1
InChIKeyKYTOHDHZTFWHKS-UTWWTYLYSA-N
XLogP44.75
TPSA499.84 Ų
H-Bond Donors10
H-Bond Acceptors37
Rotatable Bonds33
Heavy Atoms288
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003989.41
LogP ≤ 544.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1037

Analyze 4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane?
The IUPAC name of 4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane (CID 159279784) is 4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane.
What is the SMILES notation for 4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane?
The canonical SMILES for 4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(C)cc4OC[C@@H]3c3ccccc3)cc2)CC1.COC(OC)C1CCNCC1.Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(O)cc1.Cc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OS(=O)(=O)C(F)(F)F)cc1.O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6)CC5)CC4)c(F)cc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1.O=C1CC[C@H](N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1.S.
What is the InChIKey of 4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane?
The InChIKey is KYTOHDHZTFWHKS-UTWWTYLYSA-N. The full InChI is InChI=1S/C44H46FN5O5.C44H47N5O5.C30H35NO3.C24H21F3O3S.C23H22O.2C17H20N4O3.C8H17NO2.15C2H6.H2S/c45-37-24-35-31(26-50(44(35)54)38-12-13-41(52)46-43(38)53)22-39(37)49-20-18-47(19-21-49)25-28-14-16-48(17-15-28)32-8-6-30(7-9-32)42-34-11-10-33(51)23-40(34)55-27-36(42)29-4-2-1-3-5-29;50-35-11-13-37-40(25-35)54-28-38(30-4-2-1-3-5-30)42(37)31-6-8-33(9-7-31)47-18-16-29(17-19-47)26-46-20-22-48(23-21-46)34-10-12-36-32(24-34)27-49(44(36)53)39-14-15-41(51)45-43(39)52;1-21-9-14-26-28(19-21)34-20-27(22-7-5-4-6-8-22)29(26)23-10-12-25(13-11-23)31-17-15-24(16-18-31)30(32-2)33-3;1-16-7-13-22-19(15-16)10-14-21(17-5-3-2-4-6-17)23(22)18-8-11-20(12-9-18)30-31(28,29)24(25,26)27;1-16-7-13-22-19(15-16)10-14-21(17-5-3-2-4-6-17)23(22)18-8-11-20(24)12-9-18;2*22-15-4-3-14(16(23)19-15)21-10-11-9-12(1-2-13(11)17(21)24)20-7-5-18-6-8-20;1-10-8(11-2)7-3-5-9-6-4-7;15*1-2;/h1-11,22-24,28,36,38,42,51H,12-21,25-27H2,(H,46,52,53);1-13,24-25,29,38-39,42,50H,14-23,26-28H2,(H,45,51,52);4-14,19,24,27,29-30H,15-18,20H2,1-3H3;2-9,11-13,15,21,23H,10,14H2,1H3;2-9,11-13,15,21,23-24H,10,14H2,1H3;2*1-2,9,14,18H,3-8,10H2,(H,19,22,23);7-9H,3-6H2,1-2H3;15*1-2H3;1H2/t36-,38+,42-;38-,39+,42-;27-,29-;2*21-,23+;2*14-;;;;;;;;;;;;;;;;;/m1111100................./s1.
What are the key properties of 4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane?
4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane has a molecular weight of 3989.41 g/mol, XLogP of 44.75, 33 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-1-[4-[(3S,4R)-7-methyl-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidine;4-(dimethoxymethyl)piperidine;ethane;(3S)-3-[5-fluoro-6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenol;[4-[(1R,2S)-6-methyl-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl] trifluoromethanesulfonate;bis((3S)-3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione);sulfane is sourced from PubChem (CID 159279784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).