6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one

C14H19N3O — CID 170046281

IUPAC6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
SMILESCN1CCC(N2Cc3ccc(N)cc3C2=O)CC1
InChIInChI=1S/C14H19N3O/c1-16-6-4-12(5-7-16)17-9-10-2-3-11(15)8-13(10)14(17)18/h2-3,8,12H,4-7,9,15H2,1H3
InChIKeyBVCYEPDWFBEXDE-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.32
Rot. Bonds1

About 6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one

6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one (PubChem CID 170046281) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
PubChem CID170046281
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one
SMILESCN1CCC(N2Cc3ccc(N)cc3C2=O)CC1
InChIInChI=1S/C14H19N3O/c1-16-6-4-12(5-7-16)17-9-10-2-3-11(15)8-13(10)14(17)18/h2-3,8,12H,4-7,9,15H2,1H3
InChIKeyBVCYEPDWFBEXDE-UHFFFAOYSA-N
XLogP1.32
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylpiperidin-4-yl)-6-[(5S)-5-methylpiperidin-2-yl]-3H-isoindol-1-one
CID 164753272
2-cyclohexyl-6-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 21129747
4-(5-amino-3-oxo-1H-isoindol-2-yl)-1,1-dioxothiazinan-3-one
CID 167714611
6-amino-2-[2-(4-methylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 82891912
2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde
CID 83819356
2-cyclopropyl-6-piperidin-4-yloxy-3H-isoindol-1-one
CID 129278486
6-(5-amino-1H-pyrazol-4-yl)-2-cyclopropyl-3H-isoindol-1-one
CID 117388985
6-amino-2-[2-(3-methoxypropoxy)ethyl]-3H-isoindol-1-one
CID 103183081
2-cyclopropyl-6-pyrrolidin-2-yl-3H-isoindol-1-one
CID 117358132
2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one
CID 57273753
2-cyclopropyl-6-[2-(methylamino)ethyl]-3H-isoindol-1-one
CID 83840436
6-hydroxy-2-piperidin-4-yl-3H-isoindol-1-one
CID 129014061

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one?
The IUPAC name of 6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one (CID 170046281) is 6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one is CN1CCC(N2Cc3ccc(N)cc3C2=O)CC1.
What is the InChIKey of 6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one?
The InChIKey is BVCYEPDWFBEXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-16-6-4-12(5-7-16)17-9-10-2-3-11(15)8-13(10)14(17)18/h2-3,8,12H,4-7,9,15H2,1H3.
What are the key properties of 6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one?
6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one has a molecular weight of 245.33 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(1-methylpiperidin-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 170046281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).