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

C17H17N3O3 — CID 70005820

IUPACmethyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)NC2CCNc1ccccn1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)11-5-6-12-13(10-11)16(21)20-14(12)7-9-19-15-4-2-3-8-18-15/h2-6,8,10,14H,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyRVPQEPDJHTUZHQ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.15
Rot. Bonds5

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

methyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate (PubChem CID 70005820) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate
PubChem CID70005820
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Namemethyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)NC2CCNc1ccccn1
InChIInChI=1S/C17H17N3O3/c1-23-17(22)11-5-6-12-13(10-11)16(21)20-14(12)7-9-19-15-4-2-3-8-18-15/h2-6,8,10,14H,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyRVPQEPDJHTUZHQ-UHFFFAOYSA-N
XLogP2.15
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2,3-dihydro-1H-isoindole-5-carboxylate
CID 70005822
methyl 4-methoxy-3-pyridin-2-ylbenzoate
CID 70840507
2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid
CID 68558082
methyl (1S,12S)-9-oxo-19-oxa-10-azapentacyclo[10.6.1.02,11.03,8.013,18]nonadeca-3(8),4,6,13,15,17-hexaene-5-carboxylate
CID 132500760
methyl 10-(3-methoxycarbonyl-10-oxo-9H-anthracen-9-yl)-9-oxo-10H-anthracene-2-carboxylate
CID 4639370
methyl 2-(2-aminoethylamino)pyridine-4-carboxylate
CID 83830934
methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate
CID 36566494
methyl 3-methyl-4-pyridin-2-ylbenzoate
CID 24829012
methyl 4-[[2-oxo-2-(pyridin-2-ylamino)acetyl]amino]benzoate
CID 108525910
methyl 4-hydroxy-3,5-dipyridin-2-ylbenzoate
CID 135496844
3-methyl-N-[2-(pyridin-2-ylamino)ethyl]benzamide
CID 20820016
2-(pyridin-2-ylamino)ethyl hydrogen carbonate
CID 91086886

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate?
The IUPAC name of methyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate (CID 70005820) is methyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate.
What is the SMILES notation for methyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate?
The canonical SMILES for methyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)NC2CCNc1ccccn1.
What is the InChIKey of methyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate?
The InChIKey is RVPQEPDJHTUZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-23-17(22)11-5-6-12-13(10-11)16(21)20-14(12)7-9-19-15-4-2-3-8-18-15/h2-6,8,10,14H,7,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of methyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate?
methyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-1-[2-(pyridin-2-ylamino)ethyl]-1,2-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 70005820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).