methyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate

C21H21N3O3 — CID 16726358

IUPACmethyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(n2c(=O)[nH]c3ccccc32)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H21N3O3/c1-27-20(25)16-14-23(13-15-7-3-2-4-8-15)12-11-18(16)24-19-10-6-5-9-17(19)22-21(24)26/h2-10H,11-14H2,1H3,(H,22,26)
InChIKeyWKARYAUKNIMZJG-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.62
Rot. Bonds4

About methyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate

methyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 16726358) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is methyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID16726358
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Namemethyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(n2c(=O)[nH]c3ccccc32)CCN(Cc2ccccc2)C1
InChIInChI=1S/C21H21N3O3/c1-27-20(25)16-14-23(13-15-7-3-2-4-8-15)12-11-18(16)24-19-10-6-5-9-17(19)22-21(24)26/h2-10H,11-14H2,1H3,(H,22,26)
InChIKeyWKARYAUKNIMZJG-UHFFFAOYSA-N
XLogP2.62
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate (CID 16726358) is methyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=C(n2c(=O)[nH]c3ccccc32)CCN(Cc2ccccc2)C1.
What is the InChIKey of methyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is WKARYAUKNIMZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-20(25)16-14-23(13-15-7-3-2-4-8-15)12-11-18(16)24-19-10-6-5-9-17(19)22-21(24)26/h2-10H,11-14H2,1H3,(H,22,26).
What are the key properties of methyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate?
methyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-(2-oxo-3H-benzimidazol-1-yl)-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 16726358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).