(3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate

C19H18N2O3 — CID 166404711

IUPAC(3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate
SMILESO=C1NCc2ccc(OC(=O)C3(c4cccnc4)CCCC3)cc21
InChIInChI=1S/C19H18N2O3/c22-17-16-10-15(6-5-13(16)11-21-17)24-18(23)19(7-1-2-8-19)14-4-3-9-20-12-14/h3-6,9-10,12H,1-2,7-8,11H2,(H,21,22)
InChIKeyNMPMVYALJIGYII-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.74
Rot. Bonds3

About (3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate

(3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate (PubChem CID 166404711) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name(3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate
PubChem CID166404711
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate
SMILESO=C1NCc2ccc(OC(=O)C3(c4cccnc4)CCCC3)cc21
InChIInChI=1S/C19H18N2O3/c22-17-16-10-15(6-5-13(16)11-21-17)24-18(23)19(7-1-2-8-19)14-4-3-9-20-12-14/h3-6,9-10,12H,1-2,7-8,11H2,(H,21,22)
InChIKeyNMPMVYALJIGYII-UHFFFAOYSA-N
XLogP2.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate?
The IUPAC name of (3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate (CID 166404711) is (3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate.
What is the SMILES notation for (3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate?
The canonical SMILES for (3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate is O=C1NCc2ccc(OC(=O)C3(c4cccnc4)CCCC3)cc21.
What is the InChIKey of (3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate?
The InChIKey is NMPMVYALJIGYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-17-16-10-15(6-5-13(16)11-21-17)24-18(23)19(7-1-2-8-19)14-4-3-9-20-12-14/h3-6,9-10,12H,1-2,7-8,11H2,(H,21,22).
What are the key properties of (3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate?
(3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1,2-dihydroisoindol-5-yl) 1-pyridin-3-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 166404711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).