2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one

C20H24N4O — CID 56754351

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
SMILESCCc1ncc2c(n1)CN(C(=O)C(C)N1CCc3ccccc3C1)C2
InChIInChI=1S/C20H24N4O/c1-3-19-21-10-17-12-24(13-18(17)22-19)20(25)14(2)23-9-8-15-6-4-5-7-16(15)11-23/h4-7,10,14H,3,8-9,11-13H2,1-2H3
InChIKeyGORSTPYQZGDVBE-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.33
Rot. Bonds3

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one (PubChem CID 56754351) has the molecular formula C20H24N4O and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
PubChem CID56754351
Molecular FormulaC20H24N4O
Molecular Weight336.44 g/mol
Exact Mass336.20
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
SMILESCCc1ncc2c(n1)CN(C(=O)C(C)N1CCc3ccccc3C1)C2
InChIInChI=1S/C20H24N4O/c1-3-19-21-10-17-12-24(13-18(17)22-19)20(25)14(2)23-9-8-15-6-4-5-7-16(15)11-23/h4-7,10,14H,3,8-9,11-13H2,1-2H3
InChIKeyGORSTPYQZGDVBE-UHFFFAOYSA-N
XLogP2.33
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-imidazol-1-ylpropan-1-one
CID 95222416
N-[(2R)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 95200929
2-(4-chlorophenyl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-methylbutan-1-one
CID 56741223
(2S)-2-(2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 95612697
1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrrol-1-ylbutan-1-one
CID 56744309
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119929241
(2R)-1-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylbutan-1-one
CID 95226511
(2S)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-pyrazol-1-ylbutan-1-one
CID 95221648
2-ethyl-6-propan-2-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine
CID 164923785
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119518791
(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-(2-phenylphenyl)methanone
CID 56743916
2-(dimethylamino)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3-methylphenyl)ethanone
CID 56759694

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one (CID 56754351) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one is CCc1ncc2c(n1)CN(C(=O)C(C)N1CCc3ccccc3C1)C2.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
The InChIKey is GORSTPYQZGDVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O/c1-3-19-21-10-17-12-24(13-18(17)22-19)20(25)14(2)23-9-8-15-6-4-5-7-16(15)11-23/h4-7,10,14H,3,8-9,11-13H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one has a molecular weight of 336.44 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 56754351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).