3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H50N4O5 — CID 142367305

IUPAC3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCCCCCN4CCN(c5ccc(C6c7ccc(O)cc7CCC6C6=CCCC=C6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H50N4O5/c49-35-14-17-38-32(27-35)11-16-37(30-7-3-1-4-8-30)42(38)31-9-12-34(13-10-31)47-24-22-46(23-25-47)21-5-2-6-26-53-36-15-18-39-33(28-36)29-48(44(39)52)40-19-20-41(50)45-43(40)51/h3,7-10,12-15,17-18,27-28,37,40,42,49H,1-2,4-6,11,16,19-26,29H2,(H,45,50,51)
InChIKeyZJFAWERWMLFKKX-UHFFFAOYSA-N
MW714.91 g/mol
LogP6.50
Rot. Bonds11

About 3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 142367305) has the molecular formula C44H50N4O5 and a molecular weight of 714.91 g/mol. Its IUPAC name is 3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID142367305
Molecular FormulaC44H50N4O5
Molecular Weight714.91 g/mol
Exact Mass714.38
IUPAC Name3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OCCCCCN4CCN(c5ccc(C6c7ccc(O)cc7CCC6C6=CCCC=C6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C44H50N4O5/c49-35-14-17-38-32(27-35)11-16-37(30-7-3-1-4-8-30)42(38)31-9-12-34(13-10-31)47-24-22-46(23-25-47)21-5-2-6-26-53-36-15-18-39-33(28-36)29-48(44(39)52)40-19-20-41(50)45-43(40)51/h3,7-10,12-15,17-18,27-28,37,40,42,49H,1-2,4-6,11,16,19-26,29H2,(H,45,50,51)
InChIKeyZJFAWERWMLFKKX-UHFFFAOYSA-N
XLogP6.50
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[5-[4-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155196556
5-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 159260005
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
5-[4-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 160809382
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
3-[6-[4-[5-[4-[(3S)-3-(4-fluoro-2-methylphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166661910
(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
(3R)-3-[6-[4-[[(1R,2R)-2-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171785594
3-[6-[4-[5-[4-[(1R,2S)-6-[3-[(1R,2S)-1-[4-[5-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-3-hydroxypentoxy]phenyl]-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]phenoxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-3-hydroxypentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134582845
(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
(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
3-[6-[4-[5-[4-[(3S,4R)-3-(3,4-difluorophenyl)-7-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-fluorophenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155196511

Frequently Asked Questions

What is the IUPAC name of 3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 142367305) is 3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OCCCCCN4CCN(c5ccc(C6c7ccc(O)cc7CCC6C6=CCCC=C6)cc5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZJFAWERWMLFKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4O5/c49-35-14-17-38-32(27-35)11-16-37(30-7-3-1-4-8-30)42(38)31-9-12-34(13-10-31)47-24-22-46(23-25-47)21-5-2-6-26-53-36-15-18-39-33(28-36)29-48(44(39)52)40-19-20-41(50)45-43(40)51/h3,7-10,12-15,17-18,27-28,37,40,42,49H,1-2,4-6,11,16,19-26,29H2,(H,45,50,51).
What are the key properties of 3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 714.91 g/mol, XLogP of 6.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[5-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]piperazin-1-yl]pentoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 142367305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).