methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate

C24H23NO3 — CID 5459504

IUPACmethyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1
InChIInChI=1S/C24H23NO3/c1-16-19-14-24(23(27)28-2,13-17-9-5-3-6-10-17)25-15-20(19)21(22(16)26)18-11-7-4-8-12-18/h3-12,14,16,25H,13,15H2,1-2H3
InChIKeyUOOWXIRWAHGOBJ-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.34
Rot. Bonds4

About methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate

methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate (PubChem CID 5459504) has the molecular formula C24H23NO3 and a molecular weight of 373.45 g/mol. Its IUPAC name is methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate
PubChem CID5459504
Molecular FormulaC24H23NO3
Molecular Weight373.45 g/mol
Exact Mass373.17
IUPAC Namemethyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1
InChIInChI=1S/C24H23NO3/c1-16-19-14-24(23(27)28-2,13-17-9-5-3-6-10-17)25-15-20(19)21(22(16)26)18-11-7-4-8-12-18/h3-12,14,16,25H,13,15H2,1-2H3
InChIKeyUOOWXIRWAHGOBJ-UHFFFAOYSA-N
XLogP3.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The IUPAC name of methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate (CID 5459504) is methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The canonical SMILES for methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate is COC(=O)C1(Cc2ccccc2)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1.
What is the InChIKey of methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The InChIKey is UOOWXIRWAHGOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3/c1-16-19-14-24(23(27)28-2,13-17-9-5-3-6-10-17)25-15-20(19)21(22(16)26)18-11-7-4-8-12-18/h3-12,14,16,25H,13,15H2,1-2H3.
What are the key properties of methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate?
methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-5-methyl-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate is sourced from PubChem (CID 5459504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).