methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate

C17H17N3O3 — CID 70005822

IUPACmethyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(CC(=O)Nc1ccccn1)NC2
InChIInChI=1S/C17H17N3O3/c1-23-17(22)11-5-6-12-10-19-14(13(12)8-11)9-16(21)20-15-4-2-3-7-18-15/h2-8,14,19H,9-10H2,1H3,(H,18,20,21)
InChIKeyQPJXCMMRJZAEFW-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.04
Rot. Bonds4

About methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate

methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate (PubChem CID 70005822) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate
PubChem CID70005822
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(CC(=O)Nc1ccccn1)NC2
InChIInChI=1S/C17H17N3O3/c1-23-17(22)11-5-6-12-10-19-14(13(12)8-11)9-16(21)20-15-4-2-3-7-18-15/h2-8,14,19H,9-10H2,1H3,(H,18,20,21)
InChIKeyQPJXCMMRJZAEFW-UHFFFAOYSA-N
XLogP2.04
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate with MolForge

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Related Compounds

methyl 4-[[2-oxo-2-(pyridin-2-ylamino)acetyl]amino]benzoate
CID 108525910
methyl 2-[(1R)-2,3-dihydro-1H-isoindol-1-yl]acetate
CID 86336587
methyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate
CID 70005820
2-(oxolan-2-yl)-N-pyridin-2-ylacetamide
CID 110696665
methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate
CID 726295
methyl 4-[[6-(pyridin-2-ylcarbamoyl)cyclohex-3-ene-1-carbonyl]amino]benzoate
CID 18873802
2-piperidin-4-yl-N-pyridin-2-ylacetamide;dihydrochloride
CID 119827189
N,N'-dipyridin-2-ylbutanediamide
CID 3684644
methyl 2-(propanoylamino)pyridine-4-carboxylate
CID 67508364
2-(2,3-dihydro-1H-isoindol-1-yl)-N-isoquinolin-8-ylacetamide
CID 166362263
methyl 2-sulfanyl-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 141413895
4-(4-methylphenyl)-4-oxo-N-pyridin-2-ylbutanamide
CID 35034572

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate?
The IUPAC name of methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate (CID 70005822) is methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate?
The canonical SMILES for methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(CC(=O)Nc1ccccn1)NC2.
What is the InChIKey of methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate?
The InChIKey is QPJXCMMRJZAEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-23-17(22)11-5-6-12-10-19-14(13(12)8-11)9-16(21)20-15-4-2-3-7-18-15/h2-8,14,19H,9-10H2,1H3,(H,18,20,21).
What are the key properties of methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate?
methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate is sourced from PubChem (CID 70005822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).