2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione

C15H18N2O2 — CID 43123761

IUPAC2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CC1CCCNC1
InChIInChI=1S/C15H18N2O2/c18-14-8-12-5-1-2-6-13(12)15(19)17(14)10-11-4-3-7-16-9-11/h1-2,5-6,11,16H,3-4,7-10H2
InChIKeyKERGGWHENUXUFO-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.21
Rot. Bonds2

About 2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione

2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione (PubChem CID 43123761) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione
PubChem CID43123761
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1CC1CCCNC1
InChIInChI=1S/C15H18N2O2/c18-14-8-12-5-1-2-6-13(12)15(19)17(14)10-11-4-3-7-16-9-11/h1-2,5-6,11,16H,3-4,7-10H2
InChIKeyKERGGWHENUXUFO-UHFFFAOYSA-N
XLogP1.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(piperidin-3-ylmethyl)-4,5-dihydro-3H-2-benzazepin-1-one
CID 104525998
1-(pyrrolidin-3-ylmethyl)-3H-indol-2-one
CID 82239891
[4-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]cyclohexyl] formate
CID 88850187
2-(piperidin-3-ylmethyl)-1,3-dihydroisoindole
CID 62205557
2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione
CID 62478350
3-[[(3R)-piperidin-3-yl]methyl]-1,4-dihydroquinazolin-2-one
CID 97169092
5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617917
2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline
CID 24703662
5-(pyrrolidin-3-ylmethyl)benzo[b][1,4]benzothiazepin-6-one
CID 150515235
2-(3-piperidin-3-ylpropyl)benzo[f]isoindole-1,3-dione
CID 67079556
6,6-dimethyl-3-(piperidin-3-ylmethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836309
2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 53408753

Frequently Asked Questions

What is the IUPAC name of 2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione (CID 43123761) is 2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1CC1CCCNC1.
What is the InChIKey of 2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is KERGGWHENUXUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-14-8-12-5-1-2-6-13(12)15(19)17(14)10-11-4-3-7-16-9-11/h1-2,5-6,11,16H,3-4,7-10H2.
What are the key properties of 2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione?
2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 258.32 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(piperidin-3-ylmethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 43123761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).