methyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate

C22H25NO4 — CID 134821072

IUPACmethyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCOC(=O)C1=C(OCc2ccccc2)CN(Cc2ccccc2)CC1CO
InChIInChI=1S/C22H25NO4/c1-26-22(25)21-19(15-24)13-23(12-17-8-4-2-5-9-17)14-20(21)27-16-18-10-6-3-7-11-18/h2-11,19,24H,12-16H2,1H3
InChIKeyDOZGPJRNDOUZEY-UHFFFAOYSA-N
MW367.44 g/mol
LogP2.75
Rot. Bonds7

About methyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate

methyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 134821072) has the molecular formula C22H25NO4 and a molecular weight of 367.44 g/mol. Its IUPAC name is methyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID134821072
Molecular FormulaC22H25NO4
Molecular Weight367.44 g/mol
Exact Mass367.18
IUPAC Namemethyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCOC(=O)C1=C(OCc2ccccc2)CN(Cc2ccccc2)CC1CO
InChIInChI=1S/C22H25NO4/c1-26-22(25)21-19(15-24)13-23(12-17-8-4-2-5-9-17)14-20(21)27-16-18-10-6-3-7-11-18/h2-11,19,24H,12-16H2,1H3
InChIKeyDOZGPJRNDOUZEY-UHFFFAOYSA-N
XLogP2.75
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of methyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate (CID 134821072) is methyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate is COC(=O)C1=C(OCc2ccccc2)CN(Cc2ccccc2)CC1CO.
What is the InChIKey of methyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is DOZGPJRNDOUZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-26-22(25)21-19(15-24)13-23(12-17-8-4-2-5-9-17)14-20(21)27-16-18-10-6-3-7-11-18/h2-11,19,24H,12-16H2,1H3.
What are the key properties of methyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate?
methyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 367.44 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-(hydroxymethyl)-5-phenylmethoxy-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 134821072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).