3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

C52H51N5O4 — CID 134579712

IUPAC3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cnn(CCC5CCN(c6ccc(C7c8ccc(OCc9ccccc9)cc8CCC7c7ccccc7)cc6)CC5)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C52H51N5O4/c58-49-22-21-48(51(59)54-49)57-33-41-29-39(13-19-47(41)52(57)60)42-31-53-56(32-42)28-25-35-23-26-55(27-24-35)43-15-11-38(12-16-43)50-45(37-9-5-2-6-10-37)18-14-40-30-44(17-20-46(40)50)61-34-36-7-3-1-4-8-36/h1-13,15-17,19-20,29-32,35,45,48,50H,14,18,21-28,33-34H2,(H,54,58,59)
InChIKeyXTHXDMWRHSHKLJ-UHFFFAOYSA-N
MW810.01 g/mol
LogP9.06
Rot. Bonds11

About 3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134579712) has the molecular formula C52H51N5O4 and a molecular weight of 810.01 g/mol. Its IUPAC name is 3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134579712
Molecular FormulaC52H51N5O4
Molecular Weight810.01 g/mol
Exact Mass809.39
IUPAC Name3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(-c4cnn(CCC5CCN(c6ccc(C7c8ccc(OCc9ccccc9)cc8CCC7c7ccccc7)cc6)CC5)c4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C52H51N5O4/c58-49-22-21-48(51(59)54-49)57-33-41-29-39(13-19-47(41)52(57)60)42-31-53-56(32-42)28-25-35-23-26-55(27-24-35)43-15-11-38(12-16-43)50-45(37-9-5-2-6-10-37)18-14-40-30-44(17-20-46(40)50)61-34-36-7-3-1-4-8-36/h1-13,15-17,19-20,29-32,35,45,48,50H,14,18,21-28,33-34H2,(H,54,58,59)
InChIKeyXTHXDMWRHSHKLJ-UHFFFAOYSA-N
XLogP9.06
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.01
LogP ≤ 59.06
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': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134579712) is 3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-c4cnn(CCC5CCN(c6ccc(C7c8ccc(OCc9ccccc9)cc8CCC7c7ccccc7)cc6)CC5)c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XTHXDMWRHSHKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51N5O4/c58-49-22-21-48(51(59)54-49)57-33-41-29-39(13-19-47(41)52(57)60)42-31-53-56(32-42)28-25-35-23-26-55(27-24-35)43-15-11-38(12-16-43)50-45(37-9-5-2-6-10-37)18-14-40-30-44(17-20-46(40)50)61-34-36-7-3-1-4-8-36/h1-13,15-17,19-20,29-32,35,45,48,50H,14,18,21-28,33-34H2,(H,54,58,59).
What are the key properties of 3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 810.01 g/mol, XLogP of 9.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[1-[2-[1-[4-(2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]ethyl]pyrazol-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134579712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).