3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane

C43H47FN4O6 — CID 161441096

IUPAC3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane
SMILESC.C.O=C1CCC(n2ncc(Oc3ccc(CCCCCOc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccc(F)cc5)cc4)nc3)cc2=O)C(=O)N1
InChIInChI=1S/C41H39FN4O6.2CH4/c42-29-10-5-26(6-11-29)35-17-9-28-22-31(47)13-18-36(28)40(35)27-7-14-32(15-8-27)51-21-3-1-2-4-30-12-16-33(24-43-30)52-34-23-39(49)46(44-25-34)37-19-20-38(48)45-41(37)50;;/h5-8,10-16,18,22-25,35,37,40,47H,1-4,9,17,19-21H2,(H,45,48,50);2*1H4/t35-,37?,40+;;/m1../s1
InChIKeyVZHAVSCNPLILCA-ZNTONZDWSA-N
MW734.87 g/mol
LogP8.18
Rot. Bonds12

About 3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane

3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane (PubChem CID 161441096) has the molecular formula C43H47FN4O6 and a molecular weight of 734.87 g/mol. Its IUPAC name is 3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane.

Molecular Properties

Compound Name3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane
PubChem CID161441096
Molecular FormulaC43H47FN4O6
Molecular Weight734.87 g/mol
Exact Mass734.35
IUPAC Name3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane
SMILESC.C.O=C1CCC(n2ncc(Oc3ccc(CCCCCOc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccc(F)cc5)cc4)nc3)cc2=O)C(=O)N1
InChIInChI=1S/C41H39FN4O6.2CH4/c42-29-10-5-26(6-11-29)35-17-9-28-22-31(47)13-18-36(28)40(35)27-7-14-32(15-8-27)51-21-3-1-2-4-30-12-16-33(24-43-30)52-34-23-39(49)46(44-25-34)37-19-20-38(48)45-41(37)50;;/h5-8,10-16,18,22-25,35,37,40,47H,1-4,9,17,19-21H2,(H,45,48,50);2*1H4/t35-,37?,40+;;/m1../s1
InChIKeyVZHAVSCNPLILCA-ZNTONZDWSA-N
XLogP8.18
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.87
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane with MolForge

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Related Compounds

2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde
CID 134582432
2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 171719805
(3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134583013
2-(2,6-dioxopiperidin-3-yl)-6-[2-[(3S)-3-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]piperidin-1-yl]-2-oxoethyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 171720122
5-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 159260005
3-[3-[[4-[[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butylamino]methyl]phenyl]methoxy]phenyl]piperidine-2,6-dione
CID 167478933
3-[4-[[6-[(3R)-1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1-methyl-3,4,4a,5-tetrahydro-2H-naphthalen-1-yl]phenoxy]ethyl]pyrrolidin-3-yl]oxy-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione
CID 135279081
(3S)-3-[6-[6-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexa-2,4-diynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167241743
2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;3-[6-[[6-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;3-[3-oxo-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 160882894
(5R)-5-[4-[5-(5-bromo-1H-indol-3-yl)pentoxy]phenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 155031493
(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
3-[6-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134582405

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane?
The IUPAC name of 3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane (CID 161441096) is 3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane.
What is the SMILES notation for 3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane?
The canonical SMILES for 3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane is C.C.O=C1CCC(n2ncc(Oc3ccc(CCCCCOc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccc(F)cc5)cc4)nc3)cc2=O)C(=O)N1.
What is the InChIKey of 3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane?
The InChIKey is VZHAVSCNPLILCA-ZNTONZDWSA-N. The full InChI is InChI=1S/C41H39FN4O6.2CH4/c42-29-10-5-26(6-11-29)35-17-9-28-22-31(47)13-18-36(28)40(35)27-7-14-32(15-8-27)51-21-3-1-2-4-30-12-16-33(24-43-30)52-34-23-39(49)46(44-25-34)37-19-20-38(48)45-41(37)50;;/h5-8,10-16,18,22-25,35,37,40,47H,1-4,9,17,19-21H2,(H,45,48,50);2*1H4/t35-,37?,40+;;/m1../s1.
What are the key properties of 3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane?
3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane has a molecular weight of 734.87 g/mol, XLogP of 8.18, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[6-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-3-pyridinyl]oxy]-6-oxopyridazin-1-yl]piperidine-2,6-dione;methane is sourced from PubChem (CID 161441096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).