1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C26H28ClNO — CID 92762007

IUPAC1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(N1CCc2ccccc2[C@@H]1c1ccccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H28ClNO/c27-23-8-4-3-7-22(23)24-21-6-2-1-5-20(21)9-10-28(24)25(29)26-14-17-11-18(15-26)13-19(12-17)16-26/h1-8,17-19,24H,9-16H2/t17?,18?,19?,24-,26?/m1/s1
InChIKeyDXYKVSWRZFZLOP-YSRWDZFWSA-N
MW405.97 g/mol
LogP6.03
Rot. Bonds2

About 1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 92762007) has the molecular formula C26H28ClNO and a molecular weight of 405.97 g/mol. Its IUPAC name is 1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID92762007
Molecular FormulaC26H28ClNO
Molecular Weight405.97 g/mol
Exact Mass405.19
IUPAC Name1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(N1CCc2ccccc2[C@@H]1c1ccccc1Cl)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H28ClNO/c27-23-8-4-3-7-22(23)24-21-6-2-1-5-20(21)9-10-28(24)25(29)26-14-17-11-18(15-26)13-19(12-17)16-26/h1-8,17-19,24H,9-16H2/t17?,18?,19?,24-,26?/m1/s1
InChIKeyDXYKVSWRZFZLOP-YSRWDZFWSA-N
XLogP6.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.97
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-adamantyl-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51856008
[1-(4-chlorophenyl)cyclopentyl]-[1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095569
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769149
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 92769148
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92767919
(1R)-1-(2-chlorophenyl)-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92768228
(3-chlorophenyl)-[1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095487
[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
CID 92769029
1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 73169060
2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)-1-[4-(adamantane-1-carbonyl)piperazin-1-yl]ethanone
CID 55473938
(1R)-1-(2-chlorophenyl)-N-(2,5-difluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92769135
(2R)-1-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-ethylhexan-1-one
CID 92760227

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of 1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 92762007) is 1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for 1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for 1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(N1CCc2ccccc2[C@@H]1c1ccccc1Cl)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is DXYKVSWRZFZLOP-YSRWDZFWSA-N. The full InChI is InChI=1S/C26H28ClNO/c27-23-8-4-3-7-22(23)24-21-6-2-1-5-20(21)9-10-28(24)25(29)26-14-17-11-18(15-26)13-19(12-17)16-26/h1-8,17-19,24H,9-16H2/t17?,18?,19?,24-,26?/m1/s1.
What are the key properties of 1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 405.97 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 92762007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).