1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one

C28H26N2O4 — CID 166181696

IUPAC1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)Cn1ccc(=O)c3ccccc31)CC2
InChIInChI=1S/C28H26N2O4/c1-33-25-16-20-12-15-30(28(19-8-4-3-5-9-19)22(20)17-26(25)34-2)27(32)18-29-14-13-24(31)21-10-6-7-11-23(21)29/h3-11,13-14,16-17,28H,12,15,18H2,1-2H3
InChIKeyWRFXIHOQRWJLRH-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.19
Rot. Bonds5

About 1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one

1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one (PubChem CID 166181696) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one.

Molecular Properties

Compound Name1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one
PubChem CID166181696
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)Cn1ccc(=O)c3ccccc31)CC2
InChIInChI=1S/C28H26N2O4/c1-33-25-16-20-12-15-30(28(19-8-4-3-5-9-19)22(20)17-26(25)34-2)27(32)18-29-14-13-24(31)21-10-6-7-11-23(21)29/h3-11,13-14,16-17,28H,12,15,18H2,1-2H3
InChIKeyWRFXIHOQRWJLRH-UHFFFAOYSA-N
XLogP4.19
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one with MolForge

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Related Compounds

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
7-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40966495
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylbutan-1-one
CID 24685631
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55923578
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-thiophen-2-ylethanone
CID 9107426
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2,4,6-trimethylphenyl)propan-1-one
CID 71231390
(3aR,7aR)-2-[3-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124804953

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one?
The IUPAC name of 1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one (CID 166181696) is 1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one.
What is the SMILES notation for 1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one?
The canonical SMILES for 1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)Cn1ccc(=O)c3ccccc31)CC2.
What is the InChIKey of 1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one?
The InChIKey is WRFXIHOQRWJLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-33-25-16-20-12-15-30(28(19-8-4-3-5-9-19)22(20)17-26(25)34-2)27(32)18-29-14-13-24(31)21-10-6-7-11-23(21)29/h3-11,13-14,16-17,28H,12,15,18H2,1-2H3.
What are the key properties of 1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one?
1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one has a molecular weight of 454.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]quinolin-4-one is sourced from PubChem (CID 166181696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).