3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione

C43H46N6O4 — CID 170706297

IUPAC3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2ncc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CO[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc32)C(=O)N1
InChIInChI=1S/C43H46N6O4/c50-36-11-12-37-33(25-36)28-53-42(31-4-2-1-3-5-31)41(37)30-6-8-34(9-7-30)47-18-16-29(17-19-47)27-46-20-22-48(23-21-46)35-10-13-38-32(24-35)26-44-49(38)39-14-15-40(51)45-43(39)52/h1-13,24-26,29,39,41-42,50H,14-23,27-28H2,(H,45,51,52)/t39?,41-,42-/m1/s1
InChIKeyJIHTVLQFROCEKO-FPRBQUIYSA-N
MW710.88 g/mol
LogP6.16
Rot. Bonds7

About 3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione

3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione (PubChem CID 170706297) has the molecular formula C43H46N6O4 and a molecular weight of 710.88 g/mol. Its IUPAC name is 3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione
PubChem CID170706297
Molecular FormulaC43H46N6O4
Molecular Weight710.88 g/mol
Exact Mass710.36
IUPAC Name3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(n2ncc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CO[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc32)C(=O)N1
InChIInChI=1S/C43H46N6O4/c50-36-11-12-37-33(25-36)28-53-42(31-4-2-1-3-5-31)41(37)30-6-8-34(9-7-30)47-18-16-29(17-19-47)27-46-20-22-48(23-21-46)35-10-13-38-32(24-35)26-44-49(38)39-14-15-40(51)45-43(39)52/h1-13,24-26,29,39,41-42,50H,14-23,27-28H2,(H,45,51,52)/t39?,41-,42-/m1/s1
InChIKeyJIHTVLQFROCEKO-FPRBQUIYSA-N
XLogP6.16
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.88
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione with MolForge

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Related Compounds

(3S)-3-[6-[4-[[1-[4-[(3R,4S)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707035
3-[6-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
CID 170705921
(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
(3S)-3-[6-[4-[[1-[4-[(3S,4S)-3-cyclopentyl-7-hydroxy-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170706879
(3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-benzyl-6-hydroxy-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 177085131
(3S)-3-[6-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-pyridin-2-yl-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 170707100
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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171785634
3-[6-[4-[[1-[4-[(1S,2R)-6-hydroxy-2-methyl-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 177085110
3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclobutylmethyl)-6-hydroxy-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 174187689
(3S)-3-[6-[4-[[1-[4-[(1R,2R)-2-(cyclopentylmethyl)-6-hydroxy-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 170707107
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
3-[6-[4-[[1-[3-fluoro-4-[(1S,2S)-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 134562564

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione (CID 170706297) is 3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione is O=C1CCC(n2ncc3cc(N4CCN(CC5CCN(c6ccc([C@@H]7c8ccc(O)cc8CO[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc32)C(=O)N1.
What is the InChIKey of 3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione?
The InChIKey is JIHTVLQFROCEKO-FPRBQUIYSA-N. The full InChI is InChI=1S/C43H46N6O4/c50-36-11-12-37-33(25-36)28-53-42(31-4-2-1-3-5-31)41(37)30-6-8-34(9-7-30)47-18-16-29(17-19-47)27-46-20-22-48(23-21-46)35-10-13-38-32(24-35)26-44-49(38)39-14-15-40(51)45-43(39)52/h1-13,24-26,29,39,41-42,50H,14-23,27-28H2,(H,45,51,52)/t39?,41-,42-/m1/s1.
What are the key properties of 3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione?
3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione has a molecular weight of 710.88 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[[1-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-1H-isochromen-4-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]indazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170706297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).