3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione

C20H19N3O3 — CID 78327661

IUPAC3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione
SMILESO=C(CCN1C(=O)N=C2C=CC=CC2C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19N3O3/c24-18(22-11-9-14-5-1-2-6-15(14)13-22)10-12-23-19(25)16-7-3-4-8-17(16)21-20(23)26/h1-8,16H,9-13H2
InChIKeyHROYTSKCOFKCMT-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.11
Rot. Bonds3

About 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione (PubChem CID 78327661) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione
PubChem CID78327661
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione
SMILESO=C(CCN1C(=O)N=C2C=CC=CC2C1=O)N1CCc2ccccc2C1
InChIInChI=1S/C20H19N3O3/c24-18(22-11-9-14-5-1-2-6-15(14)13-22)10-12-23-19(25)16-7-3-4-8-17(16)21-20(23)26/h1-8,16H,9-13H2
InChIKeyHROYTSKCOFKCMT-UHFFFAOYSA-N
XLogP2.11
TPSA70.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-1-[(2-methylphenyl)methyl]-4aH-quinazolin-1-ium-2,4-dione
CID 75185727
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrrolidine-2,5-dione
CID 18108216
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4017135
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
(3aR,7aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2489759
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 170265341
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
ethyl 4-[6-(4-oxo-2-sulfanylidene-4aH-quinazolin-3-yl)hexanoyl]piperazine-1-carboxylate
CID 73453160

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione?
The IUPAC name of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione (CID 78327661) is 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione.
What is the SMILES notation for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione?
The canonical SMILES for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione is O=C(CCN1C(=O)N=C2C=CC=CC2C1=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione?
The InChIKey is HROYTSKCOFKCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c24-18(22-11-9-14-5-1-2-6-15(14)13-22)10-12-23-19(25)16-7-3-4-8-17(16)21-20(23)26/h1-8,16H,9-13H2.
What are the key properties of 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione?
3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione has a molecular weight of 349.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4aH-quinazoline-2,4-dione is sourced from PubChem (CID 78327661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).