3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone

C27H31NO2 — CID 98301605

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone
SMILESCOc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCc6ccccc6C5)(C4)C2)C3)cc1
InChIInChI=1S/C27H31NO2/c1-30-24-8-6-23(7-9-24)26-13-19-12-20(14-26)16-27(15-19,18-26)25(29)28-11-10-21-4-2-3-5-22(21)17-28/h2-9,19-20H,10-18H2,1H3/t19-,20-,26?,27?/m1/s1
InChIKeyQXOYXNYNSBWBNW-KDGKYOGISA-N
MW401.55 g/mol
LogP5.12
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone (PubChem CID 98301605) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone
PubChem CID98301605
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone
SMILESCOc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCc6ccccc6C5)(C4)C2)C3)cc1
InChIInChI=1S/C27H31NO2/c1-30-24-8-6-23(7-9-24)26-13-19-12-20(14-26)16-27(15-19,18-26)25(29)28-11-10-21-4-2-3-5-22(21)17-28/h2-9,19-20H,10-18H2,1H3/t19-,20-,26?,27?/m1/s1
InChIKeyQXOYXNYNSBWBNW-KDGKYOGISA-N
XLogP5.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone with MolForge

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-(3-phenyl-1-adamantyl)methanone
CID 52990849
2-[[3-(4-methoxyphenyl)adamantane-1-carbonyl]amino]benzoic acid
CID 23735496
4-[3-(4-methoxyphenyl)adamantane-1-carbonyl]morpholine-2-carboxylic acid
CID 119357938
(5S,7S)-3-(4-methoxyphenyl)adamantane-1-carboxamide
CID 98079985
[(5S,7S)-3-(4-methoxyphenyl)-1-adamantyl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 98606495
N-(3-cyanophenyl)-2-[4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-adamantyl]phenoxy]acetamide
CID 45487551
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
2-[4-[3-[4-[(4-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-adamantyl]phenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 156809002
[3-(3,4-dimethylphenyl)-1-adamantyl]-(1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl)methanone
CID 166232511
(5R,7R)-3-(4-methoxyphenyl)-N-propan-2-yladamantane-1-carboxamide
CID 98138085
N-(4-methoxyphenyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 2835994

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone (CID 98301605) is 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone is COc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)N5CCc6ccccc6C5)(C4)C2)C3)cc1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone?
The InChIKey is QXOYXNYNSBWBNW-KDGKYOGISA-N. The full InChI is InChI=1S/C27H31NO2/c1-30-24-8-6-23(7-9-24)26-13-19-12-20(14-26)16-27(15-19,18-26)25(29)28-11-10-21-4-2-3-5-22(21)17-28/h2-9,19-20H,10-18H2,1H3/t19-,20-,26?,27?/m1/s1.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone has a molecular weight of 401.55 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[(5R,7R)-3-(4-methoxyphenyl)-1-adamantyl]methanone is sourced from PubChem (CID 98301605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).