3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione

C30H39N4O7P — CID 175866235

IUPAC3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
SMILESCCOP(=O)(Cn1c(=O)n(C2CCC(=O)N(Cc3ccc(OC)cc3)C2=O)c2ccc(C3CCNCC3)cc21)OCC
InChIInChI=1S/C30H39N4O7P/c1-4-40-42(38,41-5-2)20-33-27-18-23(22-14-16-31-17-15-22)8-11-25(27)34(30(33)37)26-12-13-28(35)32(29(26)36)19-21-6-9-24(39-3)10-7-21/h6-11,18,22,26,31H,4-5,12-17,19-20H2,1-3H3
InChIKeyPVMOGAOHTNUTIU-UHFFFAOYSA-N
MW598.64 g/mol
LogP4.39
Rot. Bonds11

About 3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione

3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione (PubChem CID 175866235) has the molecular formula C30H39N4O7P and a molecular weight of 598.64 g/mol. Its IUPAC name is 3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
PubChem CID175866235
Molecular FormulaC30H39N4O7P
Molecular Weight598.64 g/mol
Exact Mass598.26
IUPAC Name3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
SMILESCCOP(=O)(Cn1c(=O)n(C2CCC(=O)N(Cc3ccc(OC)cc3)C2=O)c2ccc(C3CCNCC3)cc21)OCC
InChIInChI=1S/C30H39N4O7P/c1-4-40-42(38,41-5-2)20-33-27-18-23(22-14-16-31-17-15-22)8-11-25(27)34(30(33)37)26-12-13-28(35)32(29(26)36)19-21-6-9-24(39-3)10-7-21/h6-11,18,22,26,31H,4-5,12-17,19-20H2,1-3H3
InChIKeyPVMOGAOHTNUTIU-UHFFFAOYSA-N
XLogP4.39
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.64
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione 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-(2-methoxyethyl)-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazole-5-carbaldehyde
CID 177302294
3-(5-bromo-4-fluoro-3-methyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 169121013
3-[5-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 167288819
3-(4-bromo-3-cyclopropyl-2-oxobenzimidazol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 164566952
6-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazole-5-carbaldehyde
CID 177302355
3-[4-[4-(dimethoxymethyl)piperidin-1-yl]-3,5-dimethyl-2-oxobenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 170262359
tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate
CID 176612071
2-[2-[2-[3-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-2-oxobenzimidazol-1-yl]ethoxy]ethoxy]ethylcarbamic acid
CID 138695854
1-[5-fluoro-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-4-carbaldehyde
CID 171598711
tert-butyl 4-[5-methoxy-1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]piperidine-1-carboxylate
CID 163400133
3-(7-bromo-2-oxo-1,3-benzoxazol-3-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 138694206
3-(5-bromo-3,3-dimethyl-2-oxoindol-1-yl)-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione
CID 177301914

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The IUPAC name of 3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione (CID 175866235) is 3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione is CCOP(=O)(Cn1c(=O)n(C2CCC(=O)N(Cc3ccc(OC)cc3)C2=O)c2ccc(C3CCNCC3)cc21)OCC.
What is the InChIKey of 3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
The InChIKey is PVMOGAOHTNUTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N4O7P/c1-4-40-42(38,41-5-2)20-33-27-18-23(22-14-16-31-17-15-22)8-11-25(27)34(30(33)37)26-12-13-28(35)32(29(26)36)19-21-6-9-24(39-3)10-7-21/h6-11,18,22,26,31H,4-5,12-17,19-20H2,1-3H3.
What are the key properties of 3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione?
3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione has a molecular weight of 598.64 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethoxyphosphorylmethyl)-2-oxo-5-piperidin-4-ylbenzimidazol-1-yl]-1-[(4-methoxyphenyl)methyl]piperidine-2,6-dione is sourced from PubChem (CID 175866235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).