7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione

C23H27NO3 — CID 134258159

IUPAC7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(CCc1ccc(C(C)C)cc1)C(=O)C2(C)C
InChIInChI=1S/C23H27NO3/c1-15(2)17-8-6-16(7-9-17)12-13-24-21(25)19-14-18(27-5)10-11-20(19)23(3,4)22(24)26/h6-11,14-15H,12-13H2,1-5H3
InChIKeyBPIWLUMIHDPYQJ-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.32
Rot. Bonds5

About 7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione

7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione (PubChem CID 134258159) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione.

Molecular Properties

Compound Name7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione
PubChem CID134258159
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione
SMILESCOc1ccc2c(c1)C(=O)N(CCc1ccc(C(C)C)cc1)C(=O)C2(C)C
InChIInChI=1S/C23H27NO3/c1-15(2)17-8-6-16(7-9-17)12-13-24-21(25)19-14-18(27-5)10-11-20(19)23(3,4)22(24)26/h6-11,14-15H,12-13H2,1-5H3
InChIKeyBPIWLUMIHDPYQJ-UHFFFAOYSA-N
XLogP4.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]-N,N-dimethylbenzenesulfonamide
CID 171977490
7-methoxy-2-[3-[3-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)propylamino]propyl]-4,4-dimethylisoquinoline-1,3-dione
CID 21428660
9-methoxy-6,6-dimethyl-4-[2-(4-propan-2-ylphenyl)ethyl]-1,3-dihydro-2,4-benzoxazocin-5-one
CID 134259773
7-methoxy-4,4-dimethyl-2-[3-[2-(3,4,5-trimethoxyphenyl)ethylamino]propyl]isoquinoline-1,3-dione
CID 21438357
1-cyclohexyl-3-[[4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzene-6-id-1-yl]-(oxomethoxy)boranyl]urea;tungsten(2+)
CID 155589498
(5S)-5-[2-(4-methoxyphenyl)ethyl]-5-methyl-3-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]imidazolidine-2,4-dione
CID 8507218
5-methoxy-1-(2-phenylethyl)indole-2,3-dione
CID 61355458
4-methoxy-2-[(4-propan-2-ylphenyl)methylsulfanyl]aniline
CID 79519175
1-benzyl-6-methoxy-3,3-dimethylindol-2-one
CID 1201570
N-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 796206
5-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856356
3-(4-methoxyphenyl)-1-(4-propan-2-ylphenyl)propan-1-one
CID 43625070

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione?
The IUPAC name of 7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione (CID 134258159) is 7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione.
What is the SMILES notation for 7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione?
The canonical SMILES for 7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione is COc1ccc2c(c1)C(=O)N(CCc1ccc(C(C)C)cc1)C(=O)C2(C)C.
What is the InChIKey of 7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione?
The InChIKey is BPIWLUMIHDPYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-15(2)17-8-6-16(7-9-17)12-13-24-21(25)19-14-18(27-5)10-11-20(19)23(3,4)22(24)26/h6-11,14-15H,12-13H2,1-5H3.
What are the key properties of 7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione?
7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione has a molecular weight of 365.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4,4-dimethyl-2-[2-(4-propan-2-ylphenyl)ethyl]isoquinoline-1,3-dione is sourced from PubChem (CID 134258159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).