1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone

C29H28N2O3 — CID 112767911

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cc1c(C)nc3ccccc3c1-c1ccccc1)CC2
InChIInChI=1S/C29H28N2O3/c1-19-24(29(20-9-5-4-6-10-20)23-11-7-8-12-25(23)30-19)17-28(32)31-14-13-21-15-26(33-2)27(34-3)16-22(21)18-31/h4-12,15-16H,13-14,17-18H2,1-3H3
InChIKeyJWZPBTILJHKHFZ-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.35
Rot. Bonds5

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone (PubChem CID 112767911) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone
PubChem CID112767911
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)Cc1c(C)nc3ccccc3c1-c1ccccc1)CC2
InChIInChI=1S/C29H28N2O3/c1-19-24(29(20-9-5-4-6-10-20)23-11-7-8-12-25(23)30-19)17-28(32)31-14-13-21-15-26(33-2)27(34-3)16-22(21)18-31/h4-12,15-16H,13-14,17-18H2,1-3H3
InChIKeyJWZPBTILJHKHFZ-UHFFFAOYSA-N
XLogP5.35
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone with MolForge

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-phenyl-1,3-oxazol-4-yl)ethanone
CID 38446749
N,N-dimethyl-4-[2-(2-methyl-4-phenylquinolin-3-yl)acetyl]piperazine-1-carboxamide
CID 86981009
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]sulfanyl-3-methylquinazolin-4-one
CID 55399852
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-methyl-2-phenylpyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 144983682
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 113212148
N-[(2-methoxyphenyl)methyl]-2-(2-methyl-4-phenylquinolin-3-yl)acetamide
CID 25496428
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-quinolin-2-ylsulfanylethanone
CID 984030
2-(5-chloro-2-methyl-1H-indol-3-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 113211983
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 27938763
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-1,3-thiazol-5-yl)ethanone
CID 110679655
2-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71701257

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone (CID 112767911) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)Cc1c(C)nc3ccccc3c1-c1ccccc1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone?
The InChIKey is JWZPBTILJHKHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-19-24(29(20-9-5-4-6-10-20)23-11-7-8-12-25(23)30-19)17-28(32)31-14-13-21-15-26(33-2)27(34-3)16-22(21)18-31/h4-12,15-16H,13-14,17-18H2,1-3H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone has a molecular weight of 452.55 g/mol, XLogP of 5.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methyl-4-phenylquinolin-3-yl)ethanone is sourced from PubChem (CID 112767911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).