2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide

C25H33N3O2 — CID 25063414

IUPAC2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide
SMILESCN(C)CCn1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C25H33N3O2/c1-27(2)8-9-28-7-6-20-21(24(28)30)4-3-5-22(20)26-23(29)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h3-7,17-19H,8-16H2,1-2H3,(H,26,29)
InChIKeyMPTQLLYTSBWXSR-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.11
Rot. Bonds6

About 2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 25063414) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide
PubChem CID25063414
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide
SMILESCN(C)CCn1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O
InChIInChI=1S/C25H33N3O2/c1-27(2)8-9-28-7-6-20-21(24(28)30)4-3-5-22(20)26-23(29)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h3-7,17-19H,8-16H2,1-2H3,(H,26,29)
InChIKeyMPTQLLYTSBWXSR-UHFFFAOYSA-N
XLogP4.11
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantyl)-N-[2-(furan-2-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 25063840
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanoic acid
CID 24895050
(2S)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]propanamide
CID 24895029
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(3,5-dimethylphenyl)acetamide
CID 59579540
(2R)-2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-N-cyclopropylpropanamide
CID 24895047
tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 25063660
2-[5-[[2-(1-adamantyl)acetyl]amino]-1-oxoisoquinolin-2-yl]-3-cyclohexylpropanamide
CID 69270959
2-(1-adamantyl)-N-[1-[2-(dimethylamino)ethyl]indol-5-yl]acetamide
CID 20660002
N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]-2-(4-methoxy-3-methylphenyl)acetamide
CID 59579731
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-(1-adamantyl)-N-[3-[3-(dimethylamino)propoxy]-2-methylphenyl]acetamide
CID 20660012

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide (CID 25063414) is 2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide is CN(C)CCn1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)cccc2c1=O.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is MPTQLLYTSBWXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-27(2)8-9-28-7-6-20-21(24(28)30)4-3-5-22(20)26-23(29)16-25-13-17-10-18(14-25)12-19(11-17)15-25/h3-7,17-19H,8-16H2,1-2H3,(H,26,29).
What are the key properties of 2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 407.56 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[2-(dimethylamino)ethyl]-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 25063414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).