3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H51N3O6 — CID 177300071

IUPAC3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(O)(CCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1)CCN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C46H51N3O6/c1-46(54,21-25-48-23-19-30(20-24-48)33-9-15-40-35(27-33)29-49(45(40)53)41-17-18-42(51)47-44(41)52)22-26-55-37-12-7-32(8-13-37)43-38(31-5-3-2-4-6-31)14-10-34-28-36(50)11-16-39(34)43/h2-9,11-13,15-16,27-28,30,38,41,43,50,54H,10,14,17-26,29H2,1H3,(H,47,51,52)/t38-,41?,43+,46?/m1/s1
InChIKeySQUGMVPTLHAYFF-WKISQVSASA-N
MW741.93 g/mol
LogP6.80
Rot. Bonds11

About 3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177300071) has the molecular formula C46H51N3O6 and a molecular weight of 741.93 g/mol. Its IUPAC name is 3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177300071
Molecular FormulaC46H51N3O6
Molecular Weight741.93 g/mol
Exact Mass741.38
IUPAC Name3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(O)(CCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1)CCN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C46H51N3O6/c1-46(54,21-25-48-23-19-30(20-24-48)33-9-15-40-35(27-33)29-49(45(40)53)41-17-18-42(51)47-44(41)52)22-26-55-37-12-7-32(8-13-37)43-38(31-5-3-2-4-6-31)14-10-34-28-36(50)11-16-39(34)43/h2-9,11-13,15-16,27-28,30,38,41,43,50,54H,10,14,17-26,29H2,1H3,(H,47,51,52)/t38-,41?,43+,46?/m1/s1
InChIKeySQUGMVPTLHAYFF-WKISQVSASA-N
XLogP6.80
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.93
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

5-[4-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158634606
3-[6-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134582405
3-[6-[4-[4,4-difluoro-5-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146606145
3-[6-[4-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidine-4-carbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170315723
(3S)-3-[6-[6-[4-(6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]hexa-2,4-diynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167241743
5-[2-[4-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-1,4-diazepan-1-yl]ethyl]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 159324259
2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]-N-[[2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 161077106
(3S)-3-[6-[4-[2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]methoxy]ethyl-methylamino]cyclohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579622
5-[2-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 158149301
5-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethoxy]ethoxy]-2-[(3S)-6-methylidene-2-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 158149300
(3S)-3-[6-[4-amino-3-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentoxy]phenyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134583013
(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 160913523

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177300071) is 3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(O)(CCOc1ccc([C@@H]2c3ccc(O)cc3CC[C@@H]2c2ccccc2)cc1)CCN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SQUGMVPTLHAYFF-WKISQVSASA-N. The full InChI is InChI=1S/C46H51N3O6/c1-46(54,21-25-48-23-19-30(20-24-48)33-9-15-40-35(27-33)29-49(45(40)53)41-17-18-42(51)47-44(41)52)22-26-55-37-12-7-32(8-13-37)43-38(31-5-3-2-4-6-31)14-10-34-28-36(50)11-16-39(34)43/h2-9,11-13,15-16,27-28,30,38,41,43,50,54H,10,14,17-26,29H2,1H3,(H,47,51,52)/t38-,41?,43+,46?/m1/s1.
What are the key properties of 3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 741.93 g/mol, XLogP of 6.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[3-hydroxy-5-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-methylpentyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177300071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).