3-[3-oxo-6-[1-[2-[1-[4-[(1R,2S)-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 134583011

IUPAC3-[3-oxo-6-[1-[2-[1-[4-[(1R,2S)-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([C@@H]7c8ccc(OCc9ccccc9)cc8CC[C@@H]7c7ccccc7)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)/t45-,48?,50+/m1/s1
InChIKeyXTHXDMWRHSHKLJ-QEQOHCFMSA-N
MW810.01 g/mol
LogP9.06
Rot. Bonds11

About 3-[3-oxo-6-[1-[2-[1-[4-[(1R,2S)-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-[(1R,2S)-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 134583011) 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-[(1R,2S)-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-[(1R,2S)-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 CID134583011
Molecular FormulaC52H51N5O4
Molecular Weight810.01 g/mol
Exact Mass809.39
IUPAC Name3-[3-oxo-6-[1-[2-[1-[4-[(1R,2S)-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([C@@H]7c8ccc(OCc9ccccc9)cc8CC[C@@H]7c7ccccc7)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)/t45-,48?,50+/m1/s1
InChIKeyXTHXDMWRHSHKLJ-QEQOHCFMSA-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-[(1R,2S)-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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Related Compounds

5-[(4-methoxynaphthalen-1-yl)methyl]-N-(naphthalen-1-ylmethyl)-1-(2-pyrazol-1-ylethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 130375350
trans-N-(4-{2-[4-(2,3-Dihydro-benzofuran-4-yl)-piperidin-1-yl]-ethyl}-cyclohexyl)-4-pyrazol-1-yl-benzamide
CID 57385933
2-Tert-butyl-1'-(6-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91937967
2-Tert-butyl-1'-(7-methoxynaphthalene-2-carbonyl)spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 91937969
3-[5-[(3R,5R)-4-[[2,6-dimethoxy-4-[2-methyl-4-oxo-5-(trideuteriomethyl)pyrazolo[4,3-c]pyridin-7-yl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164844131
3-[5-[7-[[4-(2,6-dimethyl-7-oxopyrazolo[3,4-c]pyridin-4-yl)-2,6-dimethoxyphenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;molecular hydrogen
CID 168415325
1-[2-[4-fluoro-2-[(2-methyl-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 118334421
1-[2-[4-fluoro-2-[(2-methyl-6-propan-2-yl-4H-chromen-4-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 134222908
3-phenylmethoxy-N-[1-(2-pyrazol-1-ylacetyl)-2,3-dihydro-1H-isoindol-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139944316
4-[3-[1-[[4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146598635
3-[7-[3-[1-[[4-[4-amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]oxypropoxy]-2-oxido-3-oxo-1H-isoindol-2-ium-2-yl]piperidine-2,6-dione
CID 146599728
3-[5-[1-[2-[4-[8-Fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]pyrazol-1-yl]ethyl]piperidin-4-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 156507478

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[1-[2-[1-[4-[(1R,2S)-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-[(1R,2S)-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 134583011) is 3-[3-oxo-6-[1-[2-[1-[4-[(1R,2S)-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-[(1R,2S)-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-[(1R,2S)-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([C@@H]7c8ccc(OCc9ccccc9)cc8CC[C@@H]7c7ccccc7)cc6)CC5)c4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[1-[2-[1-[4-[(1R,2S)-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-QEQOHCFMSA-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)/t45-,48?,50+/m1/s1.
What are the key properties of 3-[3-oxo-6-[1-[2-[1-[4-[(1R,2S)-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-[(1R,2S)-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-[(1R,2S)-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 134583011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).