(1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one

C20H21NO — CID 132604763

IUPAC(1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one
SMILESCc1cc(C)c(CN2C(=O)c3ccccc3[C@H]3C[C@H]32)c(C)c1
InChIInChI=1S/C20H21NO/c1-12-8-13(2)18(14(3)9-12)11-21-19-10-17(19)15-6-4-5-7-16(15)20(21)22/h4-9,17,19H,10-11H2,1-3H3/t17-,19-/m1/s1
InChIKeyVGZSVCAFQPUFJX-IEBWSBKVSA-N
MW291.39 g/mol
LogP4.12
Rot. Bonds2

About (1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one

(1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one (PubChem CID 132604763) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is (1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one.

Molecular Properties

Compound Name(1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one
PubChem CID132604763
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name(1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one
SMILESCc1cc(C)c(CN2C(=O)c3ccccc3[C@H]3C[C@H]32)c(C)c1
InChIInChI=1S/C20H21NO/c1-12-8-13(2)18(14(3)9-12)11-21-19-10-17(19)15-6-4-5-7-16(15)20(21)22/h4-9,17,19H,10-11H2,1-3H3/t17-,19-/m1/s1
InChIKeyVGZSVCAFQPUFJX-IEBWSBKVSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one with MolForge

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Related Compounds

2-methyl-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one
CID 121006099
N-tert-butyl-5-oxo-6-[(2,4,6-trimethylphenyl)methyl]-7H-benzo[d][2]benzazepine-7-carboxamide
CID 52918047
2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501218
2-benzyl-3-(4-methylanilino)-3H-isoindol-1-one
CID 20866641
3-(2,4-dimethylanilino)-2-(furan-2-ylmethyl)-3H-isoindol-1-one
CID 20854778
2-benzyl-3-(4-bromo-3-methylanilino)-3H-isoindol-1-one
CID 20866710
4b,5,10b,11-tetrahydrochrysene-6,12-dione
CID 11265495
(3aS,10bS)-2-[(2,4-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66820966
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
5-benzylidene-3-[(2,4,6-trimethylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 1206204
2-methyl-4,5-dipropyl-1-[(2,4,6-trimethylphenyl)methyl]-2,3-dihydropyridin-6-one
CID 175545877
(2R)-2-(2-methylphenyl)-3-propyl-1,2-dihydroquinazolin-4-one
CID 40709314

Frequently Asked Questions

What is the IUPAC name of (1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one?
The IUPAC name of (1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one (CID 132604763) is (1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one.
What is the SMILES notation for (1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one?
The canonical SMILES for (1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one is Cc1cc(C)c(CN2C(=O)c3ccccc3[C@H]3C[C@H]32)c(C)c1.
What is the InChIKey of (1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one?
The InChIKey is VGZSVCAFQPUFJX-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H21NO/c1-12-8-13(2)18(14(3)9-12)11-21-19-10-17(19)15-6-4-5-7-16(15)20(21)22/h4-9,17,19H,10-11H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of (1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one?
(1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one has a molecular weight of 291.39 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bR)-2-[(2,4,6-trimethylphenyl)methyl]-1a,7b-dihydro-1H-cyclopropa[c]isoquinolin-3-one is sourced from PubChem (CID 132604763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).