3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H51N5O5 — CID 134582667

IUPAC3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCCCCN4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C45H51N5O5/c51-36-12-17-39-33(29-36)10-15-38(31-6-2-1-3-7-31)43(39)32-8-13-37(14-9-32)55-27-26-49-24-22-48(23-25-49)21-5-4-20-46-35-11-16-40-34(28-35)30-50(45(40)54)41-18-19-42(52)47-44(41)53/h1-3,6-9,11-14,16-17,28-29,38,41,43,46,51H,4-5,10,15,18-27,30H2,(H,47,52,53)/t38-,41?,43+/m1/s1
InChIKeyQTODIHOPRSJNDC-MFTLXVFQSA-N
MW741.93 g/mol
LogP5.90
Rot. Bonds13

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

3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134582667) has the molecular formula C45H51N5O5 and a molecular weight of 741.93 g/mol. Its IUPAC name is 3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134582667
Molecular FormulaC45H51N5O5
Molecular Weight741.93 g/mol
Exact Mass741.39
IUPAC Name3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(NCCCCN4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C45H51N5O5/c51-36-12-17-39-33(29-36)10-15-38(31-6-2-1-3-7-31)43(39)32-8-13-37(14-9-32)55-27-26-49-24-22-48(23-25-49)21-5-4-20-46-35-11-16-40-34(28-35)30-50(45(40)54)41-18-19-42(52)47-44(41)53/h1-3,6-9,11-14,16-17,28-29,38,41,43,46,51H,4-5,10,15,18-27,30H2,(H,47,52,53)/t38-,41?,43+/m1/s1
InChIKeyQTODIHOPRSJNDC-MFTLXVFQSA-N
XLogP5.90
TPSA114.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.93
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134582667) is 3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NCCCCN4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QTODIHOPRSJNDC-MFTLXVFQSA-N. The full InChI is InChI=1S/C45H51N5O5/c51-36-12-17-39-33(29-36)10-15-38(31-6-2-1-3-7-31)43(39)32-8-13-37(14-9-32)55-27-26-49-24-22-48(23-25-49)21-5-4-20-46-35-11-16-40-34(28-35)30-50(45(40)54)41-18-19-42(52)47-44(41)53/h1-3,6-9,11-14,16-17,28-29,38,41,43,46,51H,4-5,10,15,18-27,30H2,(H,47,52,53)/t38-,41?,43+/m1/s1.
What are the key properties of 3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 741.93 g/mol, XLogP of 5.90, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134582667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).