oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate

C30H40N4O6 — CID 138642545

IUPACoxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate
SMILESCCC(NCCOc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CC1CCOCC1)C(=O)OC1CCOC1
InChIInChI=1S/C30H40N4O6/c1-4-25(30(36)40-24-9-13-38-19-24)31-10-14-39-23-5-6-27-26(16-23)32-28(22-15-20(2)29(35)33(3)18-22)34(27)17-21-7-11-37-12-8-21/h5-6,15-16,18,21,24-25,31H,4,7-14,17,19H2,1-3H3
InChIKeyGQPJEISSZBXWBT-UHFFFAOYSA-N
MW552.67 g/mol
LogP3.22
Rot. Bonds11

About oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate

oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate (PubChem CID 138642545) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate.

Molecular Properties

Compound Nameoxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate
PubChem CID138642545
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Nameoxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate
SMILESCCC(NCCOc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CC1CCOCC1)C(=O)OC1CCOC1
InChIInChI=1S/C30H40N4O6/c1-4-25(30(36)40-24-9-13-38-19-24)31-10-14-39-23-5-6-27-26(16-23)32-28(22-15-20(2)29(35)33(3)18-22)34(27)17-21-7-11-37-12-8-21/h5-6,15-16,18,21,24-25,31H,4,7-14,17,19H2,1-3H3
InChIKeyGQPJEISSZBXWBT-UHFFFAOYSA-N
XLogP3.22
TPSA105.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate 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

oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
CID 134248435
2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid
CID 138606570
(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-methoxypropanoic acid
CID 122538752
oxolan-3-yl (2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248141
2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]propanoic acid
CID 134248443
(2S)-2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoic acid
CID 122538829
2-methylpropyl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]-3-hydroxybutanoate
CID 122538626
[(3S)-oxolan-3-yl] (2S)-2-[2-[[(3S)-2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)-4,5-dihydro-3H-1-benzazepin-7-yl]oxy]ethylamino]-3-methylbutanoate
CID 138642576
2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxypropanoic acid;hydrochloride
CID 134248505
(2S,3R)-2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoic acid;hydrochloride
CID 134248244
[(3R)-oxolan-3-yl] 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-yl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 138606547
propan-2-yl 2-[[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(oxan-4-ylmethyl)benzimidazol-5-yl]methylamino]-3-hydroxybutanoate
CID 134248160

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate?
The IUPAC name of oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate (CID 138642545) is oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate.
What is the SMILES notation for oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate?
The canonical SMILES for oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate is CCC(NCCOc1ccc2c(c1)nc(-c1cc(C)c(=O)n(C)c1)n2CC1CCOCC1)C(=O)OC1CCOC1.
What is the InChIKey of oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate?
The InChIKey is GQPJEISSZBXWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-4-25(30(36)40-24-9-13-38-19-24)31-10-14-39-23-5-6-27-26(16-23)32-28(22-15-20(2)29(35)33(3)18-22)34(27)17-21-7-11-37-12-8-21/h5-6,15-16,18,21,24-25,31H,4,7-14,17,19H2,1-3H3.
What are the key properties of oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate?
oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate has a molecular weight of 552.67 g/mol, XLogP of 3.22, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl 2-[2-[2-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(oxan-4-ylmethyl)benzimidazol-5-yl]oxyethylamino]butanoate is sourced from PubChem (CID 138642545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).