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

C43H44FN5O7 — CID 135279081

IUPAC3-[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
SMILESC[C@]1(c2ccc(OCCN3CC[C@@H](Oc4ccc(Oc5cnn(C6CCC(=O)NC6=O)c(=O)c5)cn4)C3)cc2)C2=CC=C(O)CC2CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C43H44FN5O7/c1-43(36(27-2-7-30(44)8-3-27)13-4-28-22-31(50)9-14-37(28)43)29-5-10-32(11-6-29)54-21-20-48-19-18-34(26-48)56-40-17-12-33(24-45-40)55-35-23-41(52)49(46-25-35)38-15-16-39(51)47-42(38)53/h2-3,5-12,14,17,23-25,28,34,36,38,50H,4,13,15-16,18-22,26H2,1H3,(H,47,51,53)/t28?,34-,36+,38?,43-/m1/s1
InChIKeyWOFPSYSDMAFOMN-QSKJEIGBSA-N
MW761.85 g/mol
LogP6.30
Rot. Bonds11

About 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

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 (PubChem CID 135279081) has the molecular formula C43H44FN5O7 and a molecular weight of 761.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID135279081
Molecular FormulaC43H44FN5O7
Molecular Weight761.85 g/mol
Exact Mass761.32
IUPAC Name3-[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
SMILESC[C@]1(c2ccc(OCCN3CC[C@@H](Oc4ccc(Oc5cnn(C6CCC(=O)NC6=O)c(=O)c5)cn4)C3)cc2)C2=CC=C(O)CC2CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C43H44FN5O7/c1-43(36(27-2-7-30(44)8-3-27)13-4-28-22-31(50)9-14-37(28)43)29-5-10-32(11-6-29)54-21-20-48-19-18-34(26-48)56-40-17-12-33(24-45-40)55-35-23-41(52)49(46-25-35)38-15-16-39(51)47-42(38)53/h2-3,5-12,14,17,23-25,28,34,36,38,50H,4,13,15-16,18-22,26H2,1H3,(H,47,51,53)/t28?,34-,36+,38?,43-/m1/s1
InChIKeyWOFPSYSDMAFOMN-QSKJEIGBSA-N
XLogP6.30
TPSA145.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.85
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(c2ccc(OCCN3CC[C@@H](Oc4ccc(Oc5cnn(C6CCC(=O)NC6=O)c(=O)c5)cn4)C3)cc2)C2=CC=C(O)CC2CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is WOFPSYSDMAFOMN-QSKJEIGBSA-N. The full InChI is InChI=1S/C43H44FN5O7/c1-43(36(27-2-7-30(44)8-3-27)13-4-28-22-31(50)9-14-37(28)43)29-5-10-32(11-6-29)54-21-20-48-19-18-34(26-48)56-40-17-12-33(24-45-40)55-35-23-41(52)49(46-25-35)38-15-16-39(51)47-42(38)53/h2-3,5-12,14,17,23-25,28,34,36,38,50H,4,13,15-16,18-22,26H2,1H3,(H,47,51,53)/t28?,34-,36+,38?,43-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 761.85 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135279081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).