2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione

C16H15N3O2 — CID 63888868

IUPAC2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione
SMILESNCc1cc(CN2C(=O)Cc3ccccc3C2=O)ccn1
InChIInChI=1S/C16H15N3O2/c17-9-13-7-11(5-6-18-13)10-19-15(20)8-12-3-1-2-4-14(12)16(19)21/h1-7H,8-10,17H2
InChIKeyYOUUNVDYDLGJSW-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.27
Rot. Bonds3

About 2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione

2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione (PubChem CID 63888868) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione
PubChem CID63888868
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione
SMILESNCc1cc(CN2C(=O)Cc3ccccc3C2=O)ccn1
InChIInChI=1S/C16H15N3O2/c17-9-13-7-11(5-6-18-13)10-19-15(20)8-12-3-1-2-4-14(12)16(19)21/h1-7H,8-10,17H2
InChIKeyYOUUNVDYDLGJSW-UHFFFAOYSA-N
XLogP1.27
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.27
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-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione (CID 63888868) is 2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione is NCc1cc(CN2C(=O)Cc3ccccc3C2=O)ccn1.
What is the InChIKey of 2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is YOUUNVDYDLGJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-9-13-7-11(5-6-18-13)10-19-15(20)8-12-3-1-2-4-14(12)16(19)21/h1-7H,8-10,17H2.
What are the key properties of 2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione?
2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 281.32 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 63888868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).