1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

C24H31NO2 — CID 90712875

IUPAC1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)C(CC(=O)C13CC4CC(CC(C4)C1)C3)=NC(C)(C)C2
InChIInChI=1S/C24H31NO2/c1-23(2)14-18-4-5-19(27-3)9-20(18)21(25-23)10-22(26)24-11-15-6-16(12-24)8-17(7-15)13-24/h4-5,9,15-17H,6-8,10-14H2,1-3H3
InChIKeyNPVLQSTVIRWITM-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.99
Rot. Bonds4

About 1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 90712875) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID90712875
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)C(CC(=O)C13CC4CC(CC(C4)C1)C3)=NC(C)(C)C2
InChIInChI=1S/C24H31NO2/c1-23(2)14-18-4-5-19(27-3)9-20(18)21(25-23)10-22(26)24-11-15-6-16(12-24)8-17(7-15)13-24/h4-5,9,15-17H,6-8,10-14H2,1-3H3
InChIKeyNPVLQSTVIRWITM-UHFFFAOYSA-N
XLogP4.99
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,10aR)-1-diazo-8-methoxy-4a-methyl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 9860236
3-(3-methoxyphenyl)-2-methyl-2-(6-oxo-7,8,9,10-tetrahydro-6aH-phenanthridin-3-yl)propanenitrile
CID 137554081
5-methoxy-1-indanone O-(1-adamantylcarbonyl)oxime
CID 6270264
methyl (1S,4aR)-9-hydroxyimino-6-methoxy-1,4a-dimethyl-3,4-dihydro-2H-phenanthrene-1-carboxylate
CID 5275730
1-(4-fluorophenyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91319345
6'-Methoxy-4',4'-dimethyl-1'-phenyl-4'h-spiro-[cyclohexane-1,3'-isoquinoline]
CID 129758734
6'-Methoxy-1',4',4'-trimethyl-4'h-spiro[cyclo-hexane-1,3'-isoquinoline]
CID 129759166
3,3-Dimethyl-6,7-dimethoxy-1-(4,4-dimethylcyclohexa-2,6-dion-1-yl)-3,4-dihydroisoquinoline
CID 129772708
[(3R)-3-(4-methoxyphenyl)-1-methyl-3,4-dihydroisoquinolin-6-yl] adamantane-1-carboxylate
CID 155935843
Methyl 2-((diphenylmethylene)amino)-3-(4-methoxyphenyl)-2,3-dimethylbutanoate
CID 162639839
(8S,9R,11E,13S,14S)-3-methoxy-13-methyl-11-phenylmethoxyimino-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-one
CID 178342287
[(1E)-7-Methoxy-3,4-dihydro-2H-naphthalen-1-ylidene]amino adamantane-1-carboxylate
CID 8023017

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (CID 90712875) is 1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is COc1ccc2c(c1)C(CC(=O)C13CC4CC(CC(C4)C1)C3)=NC(C)(C)C2.
What is the InChIKey of 1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is NPVLQSTVIRWITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-23(2)14-18-4-5-19(27-3)9-20(18)21(25-23)10-22(26)24-11-15-6-16(12-24)8-17(7-15)13-24/h4-5,9,15-17H,6-8,10-14H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone has a molecular weight of 365.52 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 90712875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).