(10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one

C18H18N2O — CID 11808033

IUPAC(10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
SMILESCc1ccc(N2CN3Cc4ccccc4C[C@H]3C2=O)cc1
InChIInChI=1S/C18H18N2O/c1-13-6-8-16(9-7-13)20-12-19-11-15-5-3-2-4-14(15)10-17(19)18(20)21/h2-9,17H,10-12H2,1H3/t17-/m0/s1
InChIKeyZSTBSEBPYMWPQK-KRWDZBQOSA-N
MW278.36 g/mol
LogP2.73
Rot. Bonds1

About (10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one

(10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one (PubChem CID 11808033) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is (10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one.

Molecular Properties

Compound Name(10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
PubChem CID11808033
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name(10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
SMILESCc1ccc(N2CN3Cc4ccccc4C[C@H]3C2=O)cc1
InChIInChI=1S/C18H18N2O/c1-13-6-8-16(9-7-13)20-12-19-11-15-5-3-2-4-14(15)10-17(19)18(20)21/h2-9,17H,10-12H2,1H3/t17-/m0/s1
InChIKeyZSTBSEBPYMWPQK-KRWDZBQOSA-N
XLogP2.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenyl)-3-phenyl-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
CID 3825974
(10aS)-2-(2-adamantyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
CID 59799642
2-(4-methylphenyl)-3H-isoindol-1-one
CID 2836108
3-hydroxy-2-methyl-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one
CID 20653580
(10R,11R,15R,16S)-16-(4-bromophenyl)-13-(4-methylphenyl)-1,13-diazatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-12,14-dione
CID 6586546
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 17462117
(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 888733
3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)pyrrolidin-2-one
CID 110020239
(10aS)-2-(4-methylsulfanylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 7688638
1-(4-methylphenyl)-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 892975
4-(4-methylphenyl)-3,4,6,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-2-one
CID 11832713
2-(2-methylphenyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 4897900

Frequently Asked Questions

What is the IUPAC name of (10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
The IUPAC name of (10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one (CID 11808033) is (10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one.
What is the SMILES notation for (10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
The canonical SMILES for (10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one is Cc1ccc(N2CN3Cc4ccccc4C[C@H]3C2=O)cc1.
What is the InChIKey of (10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
The InChIKey is ZSTBSEBPYMWPQK-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13-6-8-16(9-7-13)20-12-19-11-15-5-3-2-4-14(15)10-17(19)18(20)21/h2-9,17H,10-12H2,1H3/t17-/m0/s1.
What are the key properties of (10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one?
(10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one has a molecular weight of 278.36 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aS)-2-(4-methylphenyl)-3,5,10,10a-tetrahydroimidazo[1,5-b]isoquinolin-1-one is sourced from PubChem (CID 11808033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).