1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one

C21H30N4O5 — CID 166734012

IUPAC1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one
SMILESCn1c(=O)n(C2CCC(O)NC2=O)c2cccc(CCCOC[C@@H]3CNCCO3)c21
InChIInChI=1S/C21H30N4O5/c1-24-19-14(5-3-10-29-13-15-12-22-9-11-30-15)4-2-6-16(19)25(21(24)28)17-7-8-18(26)23-20(17)27/h2,4,6,15,17-18,22,26H,3,5,7-13H2,1H3,(H,23,27)/t15-,17?,18?/m0/s1
InChIKeyVXDKQJIYVLKPLO-ZLPCBKJTSA-N
MW418.49 g/mol
LogP0.05
Rot. Bonds7

About 1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one

1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one (PubChem CID 166734012) has the molecular formula C21H30N4O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one
PubChem CID166734012
Molecular FormulaC21H30N4O5
Molecular Weight418.49 g/mol
Exact Mass418.22
IUPAC Name1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one
SMILESCn1c(=O)n(C2CCC(O)NC2=O)c2cccc(CCCOC[C@@H]3CNCCO3)c21
InChIInChI=1S/C21H30N4O5/c1-24-19-14(5-3-10-29-13-15-12-22-9-11-30-15)4-2-6-16(19)25(21(24)28)17-7-8-18(26)23-20(17)27/h2,4,6,15,17-18,22,26H,3,5,7-13H2,1H3,(H,23,27)/t15-,17?,18?/m0/s1
InChIKeyVXDKQJIYVLKPLO-ZLPCBKJTSA-N
XLogP0.05
TPSA106.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2,2-difluoro-3-[3-[1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]propyl]-N-methylcarbamate
CID 170107386
3-[4-(3-hydroperoxypropyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 175172491
3-[4-(2-methoxyethyl)-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione;morpholine
CID 155750823
5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanal
CID 146599287
3-[4-[3-(3-amino-2-fluoropropoxy)propyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 146598833
tert-butyl 2-[2-[2-[2-[3-[1-[(3S)-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]acetate
CID 166801083
3-[3-methyl-2-oxo-4-(7-piperidin-4-yloxyheptyl)benzimidazol-1-yl]piperidine-2,5-dione
CID 170320352
2-[(2R)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]morpholin-2-yl]ethyl N-methylcarbamate
CID 138694836
1-methyl-3-[3-methyl-2-oxo-4-(3-piperidin-4-yloxypropyl)benzimidazol-1-yl]piperidine-2,6-dione
CID 146599446
tert-butyl N-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethyl]carbamate
CID 138695774
3-[3-methyl-4-[3-(methylamino)propyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 138694181
tert-butyl 4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]butanoate
CID 146598344

Frequently Asked Questions

What is the IUPAC name of 1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one?
The IUPAC name of 1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one (CID 166734012) is 1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one.
What is the SMILES notation for 1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one?
The canonical SMILES for 1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one is Cn1c(=O)n(C2CCC(O)NC2=O)c2cccc(CCCOC[C@@H]3CNCCO3)c21.
What is the InChIKey of 1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one?
The InChIKey is VXDKQJIYVLKPLO-ZLPCBKJTSA-N. The full InChI is InChI=1S/C21H30N4O5/c1-24-19-14(5-3-10-29-13-15-12-22-9-11-30-15)4-2-6-16(19)25(21(24)28)17-7-8-18(26)23-20(17)27/h2,4,6,15,17-18,22,26H,3,5,7-13H2,1H3,(H,23,27)/t15-,17?,18?/m0/s1.
What are the key properties of 1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one?
1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one has a molecular weight of 418.49 g/mol, XLogP of 0.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-hydroxy-2-oxopiperidin-3-yl)-3-methyl-4-[3-[[(2S)-morpholin-2-yl]methoxy]propyl]benzimidazol-2-one is sourced from PubChem (CID 166734012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).