2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

C22H30N2O3 — CID 110654045

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(CC(=O)c1cc(C)n(C(C)C)c1C)CC2
InChIInChI=1S/C22H30N2O3/c1-14(2)24-15(3)9-19(16(24)4)20(25)13-23-8-7-17-10-21(26-5)22(27-6)11-18(17)12-23/h9-11,14H,7-8,12-13H2,1-6H3
InChIKeyWDCKTYZXJBLQOG-UHFFFAOYSA-N
MW370.49 g/mol
LogP3.94
Rot. Bonds6

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (PubChem CID 110654045) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
PubChem CID110654045
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(CC(=O)c1cc(C)n(C(C)C)c1C)CC2
InChIInChI=1S/C22H30N2O3/c1-14(2)24-15(3)9-19(16(24)4)20(25)13-23-8-7-17-10-21(26-5)22(27-6)11-18(17)12-23/h9-11,14H,7-8,12-13H2,1-6H3
InChIKeyWDCKTYZXJBLQOG-UHFFFAOYSA-N
XLogP3.94
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110655127
propan-2-yl 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 60690207
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-[4-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 110658858
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetohydrazide
CID 30617763
6,7-dimethoxy-2-[(E)-2-methylbut-2-enyl]-3,4-dihydro-1H-isoquinoline
CID 783060
2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 14660144
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
1-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-4-methyl-1,4-diazepan-5-one
CID 166245005
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8760829
2-ethyl-7-methoxy-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 83956831
2-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
CID 63028126

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone (CID 110654045) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is COc1cc2c(cc1OC)CN(CC(=O)c1cc(C)n(C(C)C)c1C)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
The InChIKey is WDCKTYZXJBLQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-14(2)24-15(3)9-19(16(24)4)20(25)13-23-8-7-17-10-21(26-5)22(27-6)11-18(17)12-23/h9-11,14H,7-8,12-13H2,1-6H3.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone has a molecular weight of 370.49 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110654045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).