4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile

About 4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile

4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile (PubChem CID 177334926) has the molecular formula C38H35FN4O3 and a molecular weight of 614.72 g/mol. Its IUPAC name is 4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile.

Molecular Properties

Compound Name	4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile
PubChem CID	177334926
Molecular Formula	C38H35FN4O3
Molecular Weight	614.72 g/mol
Exact Mass	614.27
IUPAC Name	4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile
SMILES	CCc1cc(N2CCN(Cc3ccc(Cc4ccc5c6c(cccc46)C(=O)[C@H]5[C@H]4CCC(=O)NC4=O)c(F)c3)CC2)ccc1C#N
InChI	InChI=1S/C38H35FN4O3/c1-2-24-20-28(10-8-27(24)21-40)43-16-14-42(15-17-43)22-23-6-7-26(33(39)18-23)19-25-9-11-30-35-29(25)4-3-5-31(35)37(45)36(30)32-12-13-34(44)41-38(32)46/h3-11,18,20,32,36H,2,12-17,19,22H2,1H3,(H,41,44,46)/t32-,36-/m1/s1
InChIKey	HPKFHMGOJWZZJH-BNHMMOKISA-N
XLogP	5.66
TPSA	93.51 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile?

The IUPAC name of 4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile (CID 177334926) is 4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile.

What is the SMILES notation for 4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile?

The canonical SMILES for 4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile is CCc1cc(N2CCN(Cc3ccc(Cc4ccc5c6c(cccc46)C(=O)[C@H]5[C@H]4CCC(=O)NC4=O)c(F)c3)CC2)ccc1C#N.

What is the InChIKey of 4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile?

The InChIKey is HPKFHMGOJWZZJH-BNHMMOKISA-N. The full InChI is InChI=1S/C38H35FN4O3/c1-2-24-20-28(10-8-27(24)21-40)43-16-14-42(15-17-43)22-23-6-7-26(33(39)18-23)19-25-9-11-30-35-29(25)4-3-5-31(35)37(45)36(30)32-12-13-34(44)41-38(32)46/h3-11,18,20,32,36H,2,12-17,19,22H2,1H3,(H,41,44,46)/t32-,36-/m1/s1.

What are the key properties of 4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile?

4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile has a molecular weight of 614.72 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[[(2S)-2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2H-acenaphthylen-5-yl]methyl]-3-fluorophenyl]methyl]piperazin-1-yl]-2-ethylbenzonitrile is sourced from PubChem (CID 177334926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).