3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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

C45H57N5O4 — CID 177085077

About 3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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

3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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 (PubChem CID 177085077) has the molecular formula C45H57N5O4 and a molecular weight of 731.98 g/mol. Its IUPAC name is 3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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
• PubChem CID: 177085077
• Molecular Formula: C45H57N5O4
• Molecular Weight: 731.98 g/mol
• Exact Mass: 731.44
• IUPAC Name: 3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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
• SMILES: CCC(CC)CC1CCc2cc(O)ccc2C1c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1
• InChI: InChI=1S/C45H57N5O4/c1-3-30(4-2)25-34-6-5-33-27-38(51)12-14-39(33)43(34)32-7-9-36(10-8-32)48-19-17-31(18-20-48)28-47-21-23-49(24-22-47)37-11-13-40-35(26-37)29-50(45(40)54)41-15-16-42(52)46-44(41)53/h7-14,26-27,30-31,34,41,43,51H,3-6,15-25,28-29H2,1-2H3,(H,46,52,53)
• InChIKey: HADWELHFROULKN-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.98
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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?

The IUPAC name of 3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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 177085077) is 3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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.

What is the SMILES notation for 3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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?

The canonical SMILES for 3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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 is CCC(CC)CC1CCc2cc(O)ccc2C1c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1.

What is the InChIKey of 3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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?

The InChIKey is HADWELHFROULKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N5O4/c1-3-30(4-2)25-34-6-5-33-27-38(51)12-14-39(33)43(34)32-7-9-36(10-8-32)48-19-17-31(18-20-48)28-47-21-23-49(24-22-47)37-11-13-40-35(26-37)29-50(45(40)54)41-15-16-42(52)46-44(41)53/h7-14,26-27,30-31,34,41,43,51H,3-6,15-25,28-29H2,1-2H3,(H,46,52,53).

What are the key properties of 3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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?

3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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 has a molecular weight of 731.98 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[4-[2-(2-ethylbutyl)-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 is sourced from PubChem (CID 177085077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).