2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione

C49H53N3O5 — CID 159742435

IUPAC2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CCC4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)cc3C2=O)C(=O)C1
InChIInChI=1S/C49H53N3O5/c53-39-14-18-42-37(29-39)11-17-41(35-4-2-1-3-5-35)47(42)36-9-12-38(13-10-36)51-26-22-34(23-27-51)31-50-24-20-32(21-25-50)6-7-33-8-16-43-44(28-33)49(57)52(48(43)56)45-19-15-40(54)30-46(45)55/h1-5,8-10,12-14,16,18,28-29,32,34,41,45,47,53H,6-7,11,15,17,19-27,30-31H2/t41-,45?,47+/m1/s1
InChIKeyDJBIWMPEGOYDIS-CGMKMISBSA-N
MW763.98 g/mol
LogP8.10
Rot. Bonds9

About 2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione (PubChem CID 159742435) has the molecular formula C49H53N3O5 and a molecular weight of 763.98 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione
PubChem CID159742435
Molecular FormulaC49H53N3O5
Molecular Weight763.98 g/mol
Exact Mass763.40
IUPAC Name2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CCC4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)cc3C2=O)C(=O)C1
InChIInChI=1S/C49H53N3O5/c53-39-14-18-42-37(29-39)11-17-41(35-4-2-1-3-5-35)47(42)36-9-12-38(13-10-36)51-26-22-34(23-27-51)31-50-24-20-32(21-25-50)6-7-33-8-16-43-44(28-33)49(57)52(48(43)56)45-19-15-40(54)30-46(45)55/h1-5,8-10,12-14,16,18,28-29,32,34,41,45,47,53H,6-7,11,15,17,19-27,30-31H2/t41-,45?,47+/m1/s1
InChIKeyDJBIWMPEGOYDIS-CGMKMISBSA-N
XLogP8.10
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.98
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione with MolForge

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Related Compounds

4-[6-[4-[[1-[3-[(1S,2R)-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]cyclohexane-1,3-dione
CID 159870467
5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-(6-oxopiperidin-3-yl)isoindole-1,3-dione
CID 167122940
6-phenyl-5-[4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 176660829
(3S)-3-[6-[4-[[1-[4-(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
CID 172908440
2-(2,6-dioxopiperidin-3-yl)-6-[[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]-methylamino]cyclohexyl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164924020
5-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-propan-2-yl-3H-isoindol-1-one
CID 176736924
3-[6-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-1-oxo-5,7-dihydro-3H-pyrrolo[3,4-f]isoindol-2-yl]piperidine-2,6-dione
CID 171719891
4-[6-[3-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl-propan-2-ylamino]cyclobutyl]oxy-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 159297772
2-(2,6-dioxopiperidin-3-yl)-6-[[1-[[1-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164924381
2-(2,6-dihydroxypiperidin-3-yl)-5-[7-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-2,7-diazaspiro[4.4]nonan-2-yl]isoindole-1,3-dione
CID 170564451
5-[4-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 162070840
trans-(1S,2S)-2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 171785629

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione (CID 159742435) is 2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CCC4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)cc3C2=O)C(=O)C1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione?
The InChIKey is DJBIWMPEGOYDIS-CGMKMISBSA-N. The full InChI is InChI=1S/C49H53N3O5/c53-39-14-18-42-37(29-39)11-17-41(35-4-2-1-3-5-35)47(42)36-9-12-38(13-10-36)51-26-22-34(23-27-51)31-50-24-20-32(21-25-50)6-7-33-8-16-43-44(28-33)49(57)52(48(43)56)45-19-15-40(54)30-46(45)55/h1-5,8-10,12-14,16,18,28-29,32,34,41,45,47,53H,6-7,11,15,17,19-27,30-31H2/t41-,45?,47+/m1/s1.
What are the key properties of 2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione has a molecular weight of 763.98 g/mol, XLogP of 8.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-5-[2-[1-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 159742435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).