2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione

C16H15N3O2 — CID 69115427

IUPAC2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione
SMILESN[C@@H](Cc1ccncc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H15N3O2/c17-12(9-11-5-7-18-8-6-11)10-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-8,12H,9-10,17H2/t12-/m0/s1
InChIKeyXPFXAIWPEFNMSN-LBPRGKRZSA-N
MW281.31 g/mol
LogP1.25
Rot. Bonds4

About 2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione

2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione (PubChem CID 69115427) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione
PubChem CID69115427
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione
SMILESN[C@@H](Cc1ccncc1)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H15N3O2/c17-12(9-11-5-7-18-8-6-11)10-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-8,12H,9-10,17H2/t12-/m0/s1
InChIKeyXPFXAIWPEFNMSN-LBPRGKRZSA-N
XLogP1.25
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione (CID 69115427) is 2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione is N[C@@H](Cc1ccncc1)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione?
The InChIKey is XPFXAIWPEFNMSN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-12(9-11-5-7-18-8-6-11)10-19-15(20)13-3-1-2-4-14(13)16(19)21/h1-8,12H,9-10,17H2/t12-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione?
2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione has a molecular weight of 281.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-pyridin-4-ylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 69115427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).