3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one

C14H17N3O — CID 102986196

IUPAC3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one
SMILESN[C@@H]1CCCN(c2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C14H17N3O/c15-11-5-3-7-17(9-11)13-8-10-4-1-2-6-12(10)14(18)16-13/h1-2,4,6,8,11H,3,5,7,9,15H2,(H,16,18)/t11-/m1/s1
InChIKeyCXHJKFMHIVVDNB-LLVKDONJSA-N
MW243.31 g/mol
LogP1.46
Rot. Bonds1

About 3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one

3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one (PubChem CID 102986196) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one
PubChem CID102986196
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one
SMILESN[C@@H]1CCCN(c2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C14H17N3O/c15-11-5-3-7-17(9-11)13-8-10-4-1-2-6-12(10)14(18)16-13/h1-2,4,6,8,11H,3,5,7,9,15H2,(H,16,18)/t11-/m1/s1
InChIKeyCXHJKFMHIVVDNB-LLVKDONJSA-N
XLogP1.46
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(methylamino)piperidin-1-yl]-2H-isoquinolin-1-one
CID 55084279
2-[1-(1-oxo-2H-isoquinolin-3-yl)piperidin-3-yl]acetic acid
CID 62689067
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2H-isoquinolin-1-one
CID 115314734
3-piperazin-1-yl-2H-isoquinolin-1-one
CID 54939199
1-(3-aminopiperidin-1-yl)isoquinoline-3-carboxylic acid
CID 61404040
3-[4-ethyl-3-(hydroxymethyl)piperazin-1-yl]-2H-isoquinolin-1-one
CID 22931194
3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2H-isoquinolin-1-one
CID 63310153
3-[3-(hydroxymethyl)-4-propylpiperazin-1-yl]-2H-isoquinolin-1-one
CID 22931250
3-(4-propylpiperazin-1-yl)-2H-isoquinolin-1-one
CID 22931113
3-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2H-isoquinolin-1-one
CID 115963904
8-(3-aminopiperidin-1-yl)-3-methyl-1-[(4-oxo-3H-quinazolin-2-yl)methyl]-7H-purine-2,6-dione
CID 137058960
3-[[6-(3-aminopiperidin-1-yl)-2,4-dioxo-1H-pyrimidin-3-yl]methyl]benzonitrile
CID 141182440

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one (CID 102986196) is 3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one is N[C@@H]1CCCN(c2cc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of 3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one?
The InChIKey is CXHJKFMHIVVDNB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H17N3O/c15-11-5-3-7-17(9-11)13-8-10-4-1-2-6-12(10)14(18)16-13/h1-2,4,6,8,11H,3,5,7,9,15H2,(H,16,18)/t11-/m1/s1.
What are the key properties of 3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one?
3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one has a molecular weight of 243.31 g/mol, XLogP of 1.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-aminopiperidin-1-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 102986196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).