4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione

C14H18N2O2 — CID 154328707

IUPAC4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione
SMILESCN(C)CCCC1C(=O)NC(=O)c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-16(2)9-5-8-12-10-6-3-4-7-11(10)13(17)15-14(12)18/h3-4,6-7,12H,5,8-9H2,1-2H3,(H,15,17,18)
InChIKeyWRVYGWPXOYBUCE-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.38
Rot. Bonds4

About 4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione

4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione (PubChem CID 154328707) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione
PubChem CID154328707
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione
SMILESCN(C)CCCC1C(=O)NC(=O)c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-16(2)9-5-8-12-10-6-3-4-7-11(10)13(17)15-14(12)18/h3-4,6-7,12H,5,8-9H2,1-2H3,(H,15,17,18)
InChIKeyWRVYGWPXOYBUCE-UHFFFAOYSA-N
XLogP1.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.38
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

N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-amine
CID 10641
3-(10,10-dimethyl-9H-anthracen-9-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 138396935
3-(5,5-dimethyl-10H-benzo[b][1]benzosilin-10-yl)-N,N-dimethylpropan-1-amine
CID 138981634
3-[(5S)-6,6-dioxo-5,7-dihydrobenzo[d][2]benzothiepin-5-yl]-N,N-dimethylpropan-1-amine
CID 826380
3-hexyl-1,3-dihydroindol-2-one
CID 106986515
1,3-dioxo-4H-isoquinoline-4-carbaldehyde
CID 21434491
N-(1,3-dioxo-4H-isoquinolin-4-yl)acetamide
CID 19841377
3-[(3-oxo-1,2-dihydroisoindol-1-yl)methyl]-2,3-dihydroisoindol-1-one
CID 164673181
3-(2-chloro-9H-thioxanthen-9-yl)-N,N-dimethylpropan-1-amine
CID 3047976
1-[11-[3-(dimethylamino)propyl]-6,11-dihydrobenzo[c][1]benzazepin-5-yl]ethanone
CID 3052831
4-pentyl-2,4-dihydro-1H-isoquinolin-3-one
CID 67082403
2-benzofuran-1,3-dione;N',N'-dimethylpropane-1,3-diamine
CID 88527320

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione (CID 154328707) is 4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione is CN(C)CCCC1C(=O)NC(=O)c2ccccc21.
What is the InChIKey of 4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione?
The InChIKey is WRVYGWPXOYBUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16(2)9-5-8-12-10-6-3-4-7-11(10)13(17)15-14(12)18/h3-4,6-7,12H,5,8-9H2,1-2H3,(H,15,17,18).
What are the key properties of 4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione?
4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione has a molecular weight of 246.31 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 154328707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).