[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride

C97H105ClF2N10O11S — CID 161075847

IUPAC[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
SMILESCc1ccc(S(=O)(=O)OCC2(F)CCN(c3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)CC2)cc1.Cl.O=C1CCC(N2Cc3cc(N4CCN(CC5(F)CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C45H48FN5O4.C35H36FNO4S.C17H20N4O3.ClH/c46-45(29-48-22-24-50(25-23-48)35-11-14-39-33(26-35)28-51(44(39)55)40-16-17-41(53)47-43(40)54)18-20-49(21-19-45)34-9-6-31(7-10-34)42-37(30-4-2-1-3-5-30)13-8-32-27-36(52)12-15-38(32)42;1-25-7-15-31(16-8-25)42(39,40)41-24-35(36)19-21-37(22-20-35)29-12-9-27(10-13-29)34-32(26-5-3-2-4-6-26)17-11-28-23-30(38)14-18-33(28)34;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;/h1-7,9-12,14-15,26-27,37,40,42,52H,8,13,16-25,28-29H2,(H,47,53,54);2-10,12-16,18,23,32,34,38H,11,17,19-22,24H2,1H3;1-2,9,14,18H,3-8,10H2,(H,19,22,23);1H/t37-,40?,42+;32-,34+;;/m11../s1
InChIKeyGNHZMBWUVZCNGM-YDOHHTPRSA-N
MW1692.48 g/mol
LogP13.70
Rot. Bonds16

About [4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride

[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride (PubChem CID 161075847) has the molecular formula C97H105ClF2N10O11S and a molecular weight of 1692.48 g/mol. Its IUPAC name is [4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
PubChem CID161075847
Molecular FormulaC97H105ClF2N10O11S
Molecular Weight1692.48 g/mol
Exact Mass1690.73
IUPAC Name[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
SMILESCc1ccc(S(=O)(=O)OCC2(F)CCN(c3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)CC2)cc1.Cl.O=C1CCC(N2Cc3cc(N4CCN(CC5(F)CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C45H48FN5O4.C35H36FNO4S.C17H20N4O3.ClH/c46-45(29-48-22-24-50(25-23-48)35-11-14-39-33(26-35)28-51(44(39)55)40-16-17-41(53)47-43(40)54)18-20-49(21-19-45)34-9-6-31(7-10-34)42-37(30-4-2-1-3-5-30)13-8-32-27-36(52)12-15-38(32)42;1-25-7-15-31(16-8-25)42(39,40)41-24-35(36)19-21-37(22-20-35)29-12-9-27(10-13-29)34-32(26-5-3-2-4-6-26)17-11-28-23-30(38)14-18-33(28)34;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;/h1-7,9-12,14-15,26-27,37,40,42,52H,8,13,16-25,28-29H2,(H,47,53,54);2-10,12-16,18,23,32,34,38H,11,17,19-22,24H2,1H3;1-2,9,14,18H,3-8,10H2,(H,19,22,23);1H/t37-,40?,42+;32-,34+;;/m11../s1
InChIKeyGNHZMBWUVZCNGM-YDOHHTPRSA-N
XLogP13.70
TPSA245.02 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.48
LogP ≤ 513.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride?
The IUPAC name of [4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride (CID 161075847) is [4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for [4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride?
The canonical SMILES for [4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride is Cc1ccc(S(=O)(=O)OCC2(F)CCN(c3ccc([C@@H]4c5ccc(O)cc5CC[C@@H]4c4ccccc4)cc3)CC2)cc1.Cl.O=C1CCC(N2Cc3cc(N4CCN(CC5(F)CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.O=C1CCC(N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of [4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride?
The InChIKey is GNHZMBWUVZCNGM-YDOHHTPRSA-N. The full InChI is InChI=1S/C45H48FN5O4.C35H36FNO4S.C17H20N4O3.ClH/c46-45(29-48-22-24-50(25-23-48)35-11-14-39-33(26-35)28-51(44(39)55)40-16-17-41(53)47-43(40)54)18-20-49(21-19-45)34-9-6-31(7-10-34)42-37(30-4-2-1-3-5-30)13-8-32-27-36(52)12-15-38(32)42;1-25-7-15-31(16-8-25)42(39,40)41-24-35(36)19-21-37(22-20-35)29-12-9-27(10-13-29)34-32(26-5-3-2-4-6-26)17-11-28-23-30(38)14-18-33(28)34;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;/h1-7,9-12,14-15,26-27,37,40,42,52H,8,13,16-25,28-29H2,(H,47,53,54);2-10,12-16,18,23,32,34,38H,11,17,19-22,24H2,1H3;1-2,9,14,18H,3-8,10H2,(H,19,22,23);1H/t37-,40?,42+;32-,34+;;/m11../s1.
What are the key properties of [4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride?
[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride has a molecular weight of 1692.48 g/mol, XLogP of 13.70, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl 4-methylbenzenesulfonate;3-[6-[4-[[4-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 161075847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).