(1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one

C22H25NO3 — CID 122385739

IUPAC(1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one
SMILESC=C[C@H](C)C[C@H]1c2cc(OC)c(OC)cc2CC(=O)N1c1ccccc1
InChIInChI=1S/C22H25NO3/c1-5-15(2)11-19-18-14-21(26-4)20(25-3)12-16(18)13-22(24)23(19)17-9-7-6-8-10-17/h5-10,12,14-15,19H,1,11,13H2,2-4H3/t15-,19-/m0/s1
InChIKeyFKLXVXWMNGQWOG-KXBFYZLASA-N
MW351.45 g/mol
LogP4.55
Rot. Bonds6

About (1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one

(1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one (PubChem CID 122385739) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is (1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one
PubChem CID122385739
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Name(1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one
SMILESC=C[C@H](C)C[C@H]1c2cc(OC)c(OC)cc2CC(=O)N1c1ccccc1
InChIInChI=1S/C22H25NO3/c1-5-15(2)11-19-18-14-21(26-4)20(25-3)12-16(18)13-22(24)23(19)17-9-7-6-8-10-17/h5-10,12,14-15,19H,1,11,13H2,2-4H3/t15-,19-/m0/s1
InChIKeyFKLXVXWMNGQWOG-KXBFYZLASA-N
XLogP4.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-2-(4-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 984276
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one
CID 10552604
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(2-methylphenyl)-1,4-dihydroisoquinolin-3-one
CID 5337076
(1S)-1-[2-(1,3-dioxan-2-yl)ethyl]-2-[(1R)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one
CID 46918620
(1S)-7-butan-2-yloxy-1-(4-chlorophenyl)-6-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 67390099
(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 92670266
2-[(2,3-dimethoxyphenyl)methyl]-6,7-dimethoxy-1-(phenylsulfanylmethyl)-1,4-dihydroisoquinolin-3-one
CID 10719477
6-aminooxy-1-(4-chlorophenyl)-7-methoxy-2-(4-methoxyphenyl)-1,4-dihydroisoquinolin-3-one
CID 90464049
1-(4-chlorophenyl)-6-methoxy-7-propan-2-yloxy-2-[4-(2-sulfanylethyl)phenyl]-1,4-dihydroisoquinolin-3-one
CID 166752962
1-(4-chlorophenyl)-2-[4-[hydroxy-(4-methoxyphenyl)methyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 78033455
1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
CID 58438278
methyl 4-[(1S)-6,7-diethoxy-3-oxo-1-phenyl-1,4-dihydroisoquinolin-2-yl]benzoate
CID 1426940

Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one (CID 122385739) is (1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one is C=C[C@H](C)C[C@H]1c2cc(OC)c(OC)cc2CC(=O)N1c1ccccc1.
What is the InChIKey of (1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one?
The InChIKey is FKLXVXWMNGQWOG-KXBFYZLASA-N. The full InChI is InChI=1S/C22H25NO3/c1-5-15(2)11-19-18-14-21(26-4)20(25-3)12-16(18)13-22(24)23(19)17-9-7-6-8-10-17/h5-10,12,14-15,19H,1,11,13H2,2-4H3/t15-,19-/m0/s1.
What are the key properties of (1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one?
(1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one has a molecular weight of 351.45 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,7-dimethoxy-1-[(2R)-2-methylbut-3-enyl]-2-phenyl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 122385739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).