5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane

C30H31ClN4O3 — CID 143954147

IUPAC5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCCO1.CN1CCc2c(Nc3ccc(Cl)c(-c4ncc(-c5ccccc5)[nH]4)c3)cccc2C1=O
InChIInChI=1S/C25H21ClN4O.C5H10O2/c1-30-13-12-18-19(25(30)31)8-5-9-22(18)28-17-10-11-21(26)20(14-17)24-27-15-23(29-24)16-6-3-2-4-7-16;1-5(2)6-3-4-7-5/h2-11,14-15,28H,12-13H2,1H3,(H,27,29);3-4H2,1-2H3
InChIKeyOOFIVDBOZCWLRY-UHFFFAOYSA-N
MW531.06 g/mol
LogP6.54
Rot. Bonds4

About 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane

5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane (PubChem CID 143954147) has the molecular formula C30H31ClN4O3 and a molecular weight of 531.06 g/mol. Its IUPAC name is 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane
PubChem CID143954147
Molecular FormulaC30H31ClN4O3
Molecular Weight531.06 g/mol
Exact Mass530.21
IUPAC Name5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)OCCO1.CN1CCc2c(Nc3ccc(Cl)c(-c4ncc(-c5ccccc5)[nH]4)c3)cccc2C1=O
InChIInChI=1S/C25H21ClN4O.C5H10O2/c1-30-13-12-18-19(25(30)31)8-5-9-22(18)28-17-10-11-21(26)20(14-17)24-27-15-23(29-24)16-6-3-2-4-7-16;1-5(2)6-3-4-7-5/h2-11,14-15,28H,12-13H2,1H3,(H,27,29);3-4H2,1-2H3
InChIKeyOOFIVDBOZCWLRY-UHFFFAOYSA-N
XLogP6.54
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane (CID 143954147) is 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane is CC1(C)OCCO1.CN1CCc2c(Nc3ccc(Cl)c(-c4ncc(-c5ccccc5)[nH]4)c3)cccc2C1=O.
What is the InChIKey of 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane?
The InChIKey is OOFIVDBOZCWLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O.C5H10O2/c1-30-13-12-18-19(25(30)31)8-5-9-22(18)28-17-10-11-21(26)20(14-17)24-27-15-23(29-24)16-6-3-2-4-7-16;1-5(2)6-3-4-7-5/h2-11,14-15,28H,12-13H2,1H3,(H,27,29);3-4H2,1-2H3.
What are the key properties of 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane?
5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane has a molecular weight of 531.06 g/mol, XLogP of 6.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(5-phenyl-1H-imidazol-2-yl)anilino]-2-methyl-3,4-dihydroisoquinolin-1-one;2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 143954147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).