1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C21H30N2O2 — CID 86842865

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)CN(CC(=O)N1CCCC3CCCCC31)CC2
InChIInChI=1S/C21H30N2O2/c1-25-19-9-8-16-10-12-22(14-18(16)13-19)15-21(24)23-11-4-6-17-5-2-3-7-20(17)23/h8-9,13,17,20H,2-7,10-12,14-15H2,1H3
InChIKeyFVWRVQBFVXGBOE-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.23
Rot. Bonds3

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 86842865) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID86842865
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1ccc2c(c1)CN(CC(=O)N1CCCC3CCCCC31)CC2
InChIInChI=1S/C21H30N2O2/c1-25-19-9-8-16-10-12-22(14-18(16)13-19)15-21(24)23-11-4-6-17-5-2-3-7-20(17)23/h8-9,13,17,20H,2-7,10-12,14-15H2,1H3
InChIKeyFVWRVQBFVXGBOE-UHFFFAOYSA-N
XLogP3.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N,N-dimethylacetamide
CID 99782007
2-(cyclohexylmethyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 67454861
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
CID 95285724
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 60585254
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-(6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
CID 95291946
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(6-methoxynaphthalen-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57420968
1-(4-cyclopentylpiperazin-1-yl)-2-[6-(4-methoxy-2-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 59463577
(5S)-3-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-5-(6-methoxynaphthalen-2-yl)-5-methylimidazolidine-2,4-dione
CID 41311848
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(2-fluoro-4-methoxyphenyl)methylamino]ethanone
CID 177146098
1-(4-cyclohexylpiperazin-1-yl)-2-[6-(2,5-dimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 57421017
methyl (4aS,10aR)-8-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-1-carboxylate
CID 25178335

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 86842865) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1ccc2c(c1)CN(CC(=O)N1CCCC3CCCCC31)CC2.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is FVWRVQBFVXGBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-25-19-9-8-16-10-12-22(14-18(16)13-19)15-21(24)23-11-4-6-17-5-2-3-7-20(17)23/h8-9,13,17,20H,2-7,10-12,14-15H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 342.48 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 86842865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).