2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide

C29H41N3O3 — CID 59752044

IUPAC2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
SMILESCC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c1CCN(CCN1CCOCC1)C4=O)(C3)C2
InChIInChI=1S/C29H41N3O3/c1-27-14-21-15-28(2,18-27)20-29(16-21,19-27)17-25(33)30-24-5-3-4-23-22(24)6-7-32(26(23)34)9-8-31-10-12-35-13-11-31/h3-5,21H,6-20H2,1-2H3,(H,30,33)
InChIKeyGGUHSRYKYFERTF-UHFFFAOYSA-N
MW479.67 g/mol
LogP4.34
Rot. Bonds6

About 2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide

2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide (PubChem CID 59752044) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
PubChem CID59752044
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
SMILESCC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c1CCN(CCN1CCOCC1)C4=O)(C3)C2
InChIInChI=1S/C29H41N3O3/c1-27-14-21-15-28(2,18-27)20-29(16-21,19-27)17-25(33)30-24-5-3-4-23-22(24)6-7-32(26(23)34)9-8-31-10-12-35-13-11-31/h3-5,21H,6-20H2,1-2H3,(H,30,33)
InChIKeyGGUHSRYKYFERTF-UHFFFAOYSA-N
XLogP4.34
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[(2,4-difluorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-5-yl]-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 25063619
2-(3,5-dimethyl-1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide
CID 24894935
2-(1-adamantyl)-N-[1-oxo-2-(oxolan-2-ylmethyl)-3,4-dihydroisoquinolin-5-yl]acetamide
CID 25063332
2-(1-adamantyl)-N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide
CID 25063765
tert-butyl 2-[[5-[[2-(1-adamantyl)acetyl]amino]-1-oxo-3,4-dihydroisoquinolin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 59751996
N-(2-benzyl-1-oxoisoquinolin-5-yl)-2-(3,5-dimethyl-1-adamantyl)acetamide
CID 25063495
methyl 6-[[2-[(3S,5S)-3,5-dimethyl-1-adamantyl]acetyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 98078342
3-morpholin-4-yl-N-[5-(3-morpholin-4-ylpropanoylamino)-9,10-dioxoanthracen-1-yl]propanamide
CID 10815829
2-(3,5-dimethyl-1-adamantyl)-N-(1H-pyrazol-5-yl)acetamide
CID 79988841
2-(ethylamino)-N-(2-methyl-1-oxo-3,4-dihydroisoquinolin-5-yl)acetamide
CID 154842626
2-(3,5-dimethyl-1-adamantyl)-N-methylacetamide
CID 79986924
4-methyl-1-(2-morpholin-4-ylethyl)-2-oxo-N-(1-oxo-2,3-dihydroisoindol-4-yl)pyridine-3-carboxamide
CID 175640604

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide (CID 59752044) is 2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide is CC12CC3CC(C)(C1)CC(CC(=O)Nc1cccc4c1CCN(CCN1CCOCC1)C4=O)(C3)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide?
The InChIKey is GGUHSRYKYFERTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-27-14-21-15-28(2,18-27)20-29(16-21,19-27)17-25(33)30-24-5-3-4-23-22(24)6-7-32(26(23)34)9-8-31-10-12-35-13-11-31/h3-5,21H,6-20H2,1-2H3,(H,30,33).
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide?
2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide has a molecular weight of 479.67 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)-N-[2-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinolin-5-yl]acetamide is sourced from PubChem (CID 59752044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).