N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide

C45H52FN5O8 — CID 167117442

IUPACN-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILESCCOc1cc(CN2C(=O)c3cc(CCCCCCCN4CCC(c5cc(F)cc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C45H52FN5O8/c1-4-59-39-22-29(11-13-38(39)58-3)25-51-44(56)34-20-28(21-36(47-27(2)52)41(34)45(51)57)10-8-6-5-7-9-17-49-18-15-30(16-19-49)32-23-31(46)24-33-35(32)26-50(43(33)55)37-12-14-40(53)48-42(37)54/h11,13,20-24,30,37H,4-10,12,14-19,25-26H2,1-3H3,(H,47,52)(H,48,53,54)
InChIKeySQADPXCKXOCLTD-UHFFFAOYSA-N
MW809.94 g/mol
LogP6.12
Rot. Bonds16

About N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide

N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 167117442) has the molecular formula C45H52FN5O8 and a molecular weight of 809.94 g/mol. Its IUPAC name is N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID167117442
Molecular FormulaC45H52FN5O8
Molecular Weight809.94 g/mol
Exact Mass809.38
IUPAC NameN-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILESCCOc1cc(CN2C(=O)c3cc(CCCCCCCN4CCC(c5cc(F)cc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C45H52FN5O8/c1-4-59-39-22-29(11-13-38(39)58-3)25-51-44(56)34-20-28(21-36(47-27(2)52)41(34)45(51)57)10-8-6-5-7-9-17-49-18-15-30(16-19-49)32-23-31(46)24-33-35(32)26-50(43(33)55)37-12-14-40(53)48-42(37)54/h11,13,20-24,30,37H,4-10,12,14-19,25-26H2,1-3H3,(H,47,52)(H,48,53,54)
InChIKeySQADPXCKXOCLTD-UHFFFAOYSA-N
XLogP6.12
TPSA154.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.94
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[5-fluoro-7-[1-[3-(2-methoxyphenyl)propyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309691
3-[5-fluoro-7-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310335
3-[5-fluoro-7-[1-[(6-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310809
3-[5-fluoro-3-oxo-7-[1-(2-phenylethyl)piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311616
3-[5-fluoro-7-[1-[[2-(4-methyl-2-pyridinyl)-4-pyridinyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310158
3-[5-fluoro-3-oxo-7-[1-[(4-phenoxyphenyl)methyl]piperidin-4-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169309753
3-[5-fluoro-7-[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310307
3-[7-[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310409
3-[5-fluoro-7-[1-[[4-(2-fluoro-4-isocyanophenoxy)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311584
3-[5-fluoro-7-[1-[(4-methylphenyl)methylsulfonyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169311653
6-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]piperidin-1-yl]-N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]hexanamide
CID 164535653
3-(7-cyclopentyl-5-fluoro-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146547459

Frequently Asked Questions

What is the IUPAC name of N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide (CID 167117442) is N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide is CCOc1cc(CN2C(=O)c3cc(CCCCCCCN4CCC(c5cc(F)cc6c5CN(C5CCC(=O)NC5=O)C6=O)CC4)cc(NC(C)=O)c3C2=O)ccc1OC.
What is the InChIKey of N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is SQADPXCKXOCLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52FN5O8/c1-4-59-39-22-29(11-13-38(39)58-3)25-51-44(56)34-20-28(21-36(47-27(2)52)41(34)45(51)57)10-8-6-5-7-9-17-49-18-15-30(16-19-49)32-23-31(46)24-33-35(32)26-50(43(33)55)37-12-14-40(53)48-42(37)54/h11,13,20-24,30,37H,4-10,12,14-19,25-26H2,1-3H3,(H,47,52)(H,48,53,54).
What are the key properties of N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide?
N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 809.94 g/mol, XLogP of 6.12, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[7-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-4-yl]piperidin-1-yl]heptyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 167117442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).