3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione

C47H54N4O3 — CID 170706412

IUPAC3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc3c(c2)CN(C2CCN(CC4CCN(c5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)CC2)CC3)C(=O)N1
InChIInChI=1S/C47H54N4O3/c52-41-13-15-43-37(29-41)10-14-42(34-4-2-1-3-5-34)46(43)35-8-11-39(12-9-35)50-25-18-32(19-26-50)30-49-23-21-40(22-24-49)51-27-20-33-6-7-36(28-38(33)31-51)44-16-17-45(53)48-47(44)54/h1-9,11-13,15,28-29,32,40,42,44,46,52H,10,14,16-27,30-31H2,(H,48,53,54)/t42-,44?,46+/m0/s1
InChIKeyBVYVGMMYFLMVDS-OCYYOKBKSA-N
MW722.97 g/mol
LogP7.51
Rot. Bonds7

About 3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione

3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione (PubChem CID 170706412) has the molecular formula C47H54N4O3 and a molecular weight of 722.97 g/mol. Its IUPAC name is 3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione
PubChem CID170706412
Molecular FormulaC47H54N4O3
Molecular Weight722.97 g/mol
Exact Mass722.42
IUPAC Name3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione
SMILESO=C1CCC(c2ccc3c(c2)CN(C2CCN(CC4CCN(c5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)CC2)CC3)C(=O)N1
InChIInChI=1S/C47H54N4O3/c52-41-13-15-43-37(29-41)10-14-42(34-4-2-1-3-5-34)46(43)35-8-11-39(12-9-35)50-25-18-32(19-26-50)30-49-23-21-40(22-24-49)51-27-20-33-6-7-36(28-38(33)31-51)44-16-17-45(53)48-47(44)54/h1-9,11-13,15,28-29,32,40,42,44,46,52H,10,14,16-27,30-31H2,(H,48,53,54)/t42-,44?,46+/m0/s1
InChIKeyBVYVGMMYFLMVDS-OCYYOKBKSA-N
XLogP7.51
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.97
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-[4-[2-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperidine-2,6-dione
CID 170706421
(3S)-3-[4-[2-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperidine-2,6-dione
CID 170706589
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
(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
6-phenyl-5-[4-[4-(piperazin-1-ylmethyl)piperidin-1-yl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 176660829
2-(2,6-dioxopiperidin-3-yl)-6-[1-[[3-fluoro-1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164922860
N-(2,6-dioxopiperidin-3-yl)-N-formyl-5-[4-[[1-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-2-methylbenzamide;ethane
CID 142367569
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
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
3-[6-[4-[[(1S,2S)-2-[[4-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171785590
2-(2,6-dioxopiperidin-3-yl)-6-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3-azaspiro[5.5]undecan-9-yl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 171720030
(3S)-3-[1'-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione
CID 170729546

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione?
The IUPAC name of 3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione (CID 170706412) is 3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione is O=C1CCC(c2ccc3c(c2)CN(C2CCN(CC4CCN(c5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)CC2)CC3)C(=O)N1.
What is the InChIKey of 3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione?
The InChIKey is BVYVGMMYFLMVDS-OCYYOKBKSA-N. The full InChI is InChI=1S/C47H54N4O3/c52-41-13-15-43-37(29-41)10-14-42(34-4-2-1-3-5-34)46(43)35-8-11-39(12-9-35)50-25-18-32(19-26-50)30-49-23-21-40(22-24-49)51-27-20-33-6-7-36(28-38(33)31-51)44-16-17-45(53)48-47(44)54/h1-9,11-13,15,28-29,32,40,42,44,46,52H,10,14,16-27,30-31H2,(H,48,53,54)/t42-,44?,46+/m0/s1.
What are the key properties of 3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione?
3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione has a molecular weight of 722.97 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[[1-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 170706412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).