3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone

C26H29NO — CID 52990849

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone
SMILESO=C(N1CCc2ccccc2C1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C26H29NO/c28-24(27-11-10-21-6-4-5-7-22(21)17-27)26-15-19-12-20(16-26)14-25(13-19,18-26)23-8-2-1-3-9-23/h1-9,19-20H,10-18H2
InChIKeyLAZLYAINGPCFNM-UHFFFAOYSA-N
MW371.52 g/mol
LogP5.11
Rot. Bonds2

About 3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone (PubChem CID 52990849) has the molecular formula C26H29NO and a molecular weight of 371.52 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone
PubChem CID52990849
Molecular FormulaC26H29NO
Molecular Weight371.52 g/mol
Exact Mass371.22
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone
SMILESO=C(N1CCc2ccccc2C1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2
InChIInChI=1S/C26H29NO/c28-24(27-11-10-21-6-4-5-7-22(21)17-27)26-15-19-12-20(16-26)14-25(13-19,18-26)23-8-2-1-3-9-23/h1-9,19-20H,10-18H2
InChIKeyLAZLYAINGPCFNM-UHFFFAOYSA-N
XLogP5.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone
CID 98301605
azepan-1-yl-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510423
(4-methylpiperidin-1-yl)-[(5S,7R)-3-phenyl-1-adamantyl]methanone
CID 52510430
1,4-diazepan-1-yl-(3-phenyl-1-adamantyl)methanone
CID 130269344
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
azepan-1-yl-[1-[(5S,7S)-3-phenyladamantane-1-carbonyl]piperidin-4-yl]methanone
CID 98537815
1-adamantyl(1,3-dihydroisoindol-2-yl)methanone
CID 71559523
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5S,7R)-3-phenyl-1-adamantyl]acetamide
CID 11618255
1-cyclopropyl-3-[4-(3-phenyladamantane-1-carbonyl)piperazin-1-yl]propan-2-one
CID 159393211
[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone
CID 166232511
[4-[(5S,7S)-3-(4-methylphenyl)adamantane-1-carbonyl]piperazin-1-yl]-phenylmethanone
CID 98171398
3-phenyl-5-(pyrrolidine-1-carbonyl)adamantane-1-carboxylic acid
CID 130247690

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone (CID 52990849) is 3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone is O=C(N1CCc2ccccc2C1)C12CC3CC(C1)CC(c1ccccc1)(C3)C2.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone?
The InChIKey is LAZLYAINGPCFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO/c28-24(27-11-10-21-6-4-5-7-22(21)17-27)26-15-19-12-20(16-26)14-25(13-19,18-26)23-8-2-1-3-9-23/h1-9,19-20H,10-18H2.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone has a molecular weight of 371.52 g/mol, XLogP of 5.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone is sourced from PubChem (CID 52990849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).