1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C20H22N2O — CID 92857055

IUPAC1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccccc2[C@H]1[C@H]1NCCc2ccccc21
InChIInChI=1S/C20H22N2O/c1-14(23)22-13-11-16-7-3-5-9-18(16)20(22)19-17-8-4-2-6-15(17)10-12-21-19/h2-9,19-21H,10-13H2,1H3/t19-,20-/m0/s1
InChIKeyAVKSIFQMKNTASD-PMACEKPBSA-N
MW306.41 g/mol
LogP3.02
Rot. Bonds1

About 1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 92857055) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID92857055
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccccc2[C@H]1[C@H]1NCCc2ccccc21
InChIInChI=1S/C20H22N2O/c1-14(23)22-13-11-16-7-3-5-9-18(16)20(22)19-17-8-4-2-6-15(17)10-12-21-19/h2-9,19-21H,10-13H2,1H3/t19-,20-/m0/s1
InChIKeyAVKSIFQMKNTASD-PMACEKPBSA-N
XLogP3.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

ethyl 2-[(1R)-1-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 10948104
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
2-acetyl-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014903
2-acetyl-N,N-diethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014905
1-(1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 71417545
1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 19375487
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-N-ethylacetamide
CID 134049116
5-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 906765
2-[[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]isoindole-1,3-dione
CID 871058
1-[4-(1,2,3,4-tetrahydroisoquinolin-1-yl)phenyl]ethanone
CID 57224737
dimethyl (1S,2R,10bS)-3-acetyl-2,5,6,10b-tetrahydro-1H-pyrazolo[5,1-a]isoquinoline-1,2-dicarboxylate
CID 56641039
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 92857055) is 1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCc2ccccc2[C@H]1[C@H]1NCCc2ccccc21.
What is the InChIKey of 1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is AVKSIFQMKNTASD-PMACEKPBSA-N. The full InChI is InChI=1S/C20H22N2O/c1-14(23)22-13-11-16-7-3-5-9-18(16)20(22)19-17-8-4-2-6-15(17)10-12-21-19/h2-9,19-21H,10-13H2,1H3/t19-,20-/m0/s1.
What are the key properties of 1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 306.41 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 92857055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).