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

C21H25NO3 — CID 5459505

IUPACmethyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate
SMILESCOC(=O)C1(CC(C)C)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1
InChIInChI=1S/C21H25NO3/c1-13(2)10-21(20(24)25-4)11-16-14(3)19(23)18(17(16)12-22-21)15-8-6-5-7-9-15/h5-9,11,13-14,22H,10,12H2,1-4H3
InChIKeyMVBWBQNHPLNREC-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.15
Rot. Bonds4

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

methyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate (PubChem CID 5459505) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate
PubChem CID5459505
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namemethyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate
SMILESCOC(=O)C1(CC(C)C)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1
InChIInChI=1S/C21H25NO3/c1-13(2)10-21(20(24)25-4)11-16-14(3)19(23)18(17(16)12-22-21)15-8-6-5-7-9-15/h5-9,11,13-14,22H,10,12H2,1-4H3
InChIKeyMVBWBQNHPLNREC-UHFFFAOYSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The IUPAC name of methyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate (CID 5459505) is methyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate is COC(=O)C1(CC(C)C)C=C2C(=C(c3ccccc3)C(=O)C2C)CN1.
What is the InChIKey of methyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate?
The InChIKey is MVBWBQNHPLNREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-13(2)10-21(20(24)25-4)11-16-14(3)19(23)18(17(16)12-22-21)15-8-6-5-7-9-15/h5-9,11,13-14,22H,10,12H2,1-4H3.
What are the key properties of methyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate?
methyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate has a molecular weight of 339.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-(2-methylpropyl)-6-oxo-7-phenyl-2,5-dihydro-1H-cyclopenta[c]pyridine-3-carboxylate is sourced from PubChem (CID 5459505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).