(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

C43H51N5O5 — CID 170706879

IUPAC(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
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@H]7c8ccc(O)cc8CO[C@H]7C7CCCC7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C43H51N5O5/c49-35-10-12-36-32(24-35)27-53-41(30-3-1-2-4-30)40(36)29-5-7-33(8-6-29)46-17-15-28(16-18-46)25-45-19-21-47(22-20-45)34-9-11-37-31(23-34)26-48(43(37)52)38-13-14-39(50)44-42(38)51/h5-12,23-24,28,30,38,40-41,49H,1-4,13-22,25-27H2,(H,44,50,51)/t38-,40-,41-/m0/s1
InChIKeyNICQZUDSCSOTDI-XUPAESTNSA-N
MW717.91 g/mol
LogP5.41
Rot. Bonds7

About (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

(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 (PubChem CID 170706879) has the molecular formula C43H51N5O5 and a molecular weight of 717.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170706879
Molecular FormulaC43H51N5O5
Molecular Weight717.91 g/mol
Exact Mass717.39
IUPAC Name(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
SMILESO=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@H]7c8ccc(O)cc8CO[C@H]7C7CCCC7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C43H51N5O5/c49-35-10-12-36-32(24-35)27-53-41(30-3-1-2-4-30)40(36)29-5-7-33(8-6-29)46-17-15-28(16-18-46)25-45-19-21-47(22-20-45)34-9-11-37-31(23-34)26-48(43(37)52)38-13-14-39(50)44-42(38)51/h5-12,23-24,28,30,38,40-41,49H,1-4,13-22,25-27H2,(H,44,50,51)/t38-,40-,41-/m0/s1
InChIKeyNICQZUDSCSOTDI-XUPAESTNSA-N
XLogP5.41
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.91
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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-[(1S,2S)-2-cyclopentyl-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 165391337
(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-[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)-6-hydroxy-2-(oxan-4-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 165391370
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-(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-[(1S,2S)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methylphenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170706379
(3R)-3-[6-[4-[[1-[4-[(1S,2S)-2-(2,2-dimethylpropyl)-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 177085109
3-[6-[4-[[1-[4-[(1S,2S)-2-(2,2-dimethylpropyl)-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 177085095
(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
(3R)-3-[6-[4-[[1-[4-[(1R,2R)-2-cyclohexyl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2,6-difluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170707033

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1CC[C@H](N2Cc3cc(N4CCN(CC5CCN(c6ccc([C@H]7c8ccc(O)cc8CO[C@H]7C7CCCC7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of (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?
The InChIKey is NICQZUDSCSOTDI-XUPAESTNSA-N. The full InChI is InChI=1S/C43H51N5O5/c49-35-10-12-36-32(24-35)27-53-41(30-3-1-2-4-30)40(36)29-5-7-33(8-6-29)46-17-15-28(16-18-46)25-45-19-21-47(22-20-45)34-9-11-37-31(23-34)26-48(43(37)52)38-13-14-39(50)44-42(38)51/h5-12,23-24,28,30,38,40-41,49H,1-4,13-22,25-27H2,(H,44,50,51)/t38-,40-,41-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 717.91 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170706879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).