(2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C22H29NOS — CID 8513279

IUPAC(2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@H](SC12CC3CC(CC(C3)C1)C2)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H29NOS/c1-15(21(24)23-7-6-19-4-2-3-5-20(19)14-23)25-22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,15-18H,6-14H2,1H3/t15-,16?,17?,18?,22?/m0/s1
InChIKeyXLMDKERGJNOBIX-BZSISCHUSA-N
MW355.55 g/mol
LogP4.66
Rot. Bonds3

About (2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

(2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 8513279) has the molecular formula C22H29NOS and a molecular weight of 355.55 g/mol. Its IUPAC name is (2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID8513279
Molecular FormulaC22H29NOS
Molecular Weight355.55 g/mol
Exact Mass355.20
IUPAC Name(2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESC[C@H](SC12CC3CC(CC(C3)C1)C2)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C22H29NOS/c1-15(21(24)23-7-6-19-4-2-3-5-20(19)14-23)25-22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,15-18H,6-14H2,1H3/t15-,16?,17?,18?,22?/m0/s1
InChIKeyXLMDKERGJNOBIX-BZSISCHUSA-N
XLogP4.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 4536131
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,5-dimethylphenyl)sulfanylpropan-1-one
CID 2087366
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 42968538
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 97063569
1-adamantyl(1,3-dihydroisoindol-2-yl)methanone
CID 71559523
2-[(3-bromophenyl)methylsulfanyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 112776897
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120666503
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-imidazo[1,5-a]pyridin-3-ylsulfanylpropan-1-one
CID 42988656
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 40746157
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide
CID 16943083
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42092955

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of (2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 8513279) is (2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for (2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is C[C@H](SC12CC3CC(CC(C3)C1)C2)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of (2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is XLMDKERGJNOBIX-BZSISCHUSA-N. The full InChI is InChI=1S/C22H29NOS/c1-15(21(24)23-7-6-19-4-2-3-5-20(19)14-23)25-22-11-16-8-17(12-22)10-18(9-16)13-22/h2-5,15-18H,6-14H2,1H3/t15-,16?,17?,18?,22?/m0/s1.
What are the key properties of (2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
(2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 355.55 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-adamantylsulfanyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 8513279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).