2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide

C23H27NO3 — CID 59752020

IUPAC2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide
SMILESCC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c(=O)occc14)(C3)C2
InChIInChI=1S/C23H27NO3/c1-21-8-15-9-22(2,12-21)14-23(10-15,13-21)11-19(25)24-18-5-3-4-17-16(18)6-7-27-20(17)26/h3-7,15H,8-14H2,1-2H3,(H,24,25)
InChIKeyLYSHUYYTIOWMGR-UHFFFAOYSA-N
MW365.47 g/mol
LogP5.12
Rot. Bonds3

About 2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide

2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide (PubChem CID 59752020) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide
PubChem CID59752020
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide
SMILESCC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c(=O)occc14)(C3)C2
InChIInChI=1S/C23H27NO3/c1-21-8-15-9-22(2,12-21)14-23(10-15,13-21)11-19(25)24-18-5-3-4-17-16(18)6-7-27-20(17)26/h3-7,15H,8-14H2,1-2H3,(H,24,25)
InChIKeyLYSHUYYTIOWMGR-UHFFFAOYSA-N
XLogP5.12
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.47
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 25063495
2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine
CID 158222665
2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
CID 24894934
2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
CID 24894935
2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
CID 59752044
N-[2-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 91508712
2-(3,5-dimethyl-1-adamantyl)-N-(1H-pyrazol-5-yl)acetamide
CID 79988841
2-(3,5-dimethyl-1-adamantyl)-N-methylacetamide
CID 79986924
2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 25063840
N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 25063619
methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 98078342
(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 24895029

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide (CID 59752020) is 2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide is CC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c(=O)occc14)(C3)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide?
The InChIKey is LYSHUYYTIOWMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-21-8-15-9-22(2,12-21)14-23(10-15,13-21)11-19(25)24-18-5-3-4-17-16(18)6-7-27-20(17)26/h3-7,15H,8-14H2,1-2H3,(H,24,25).
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide?
2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide has a molecular weight of 365.47 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide is sourced from PubChem (CID 59752020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).