2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

C24H30N2O4 — CID 24894837

IUPAC2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(C(CO)CO)ccc12
InChIInChI=1S/C24H30N2O4/c27-13-18(14-28)26-5-4-19-20(23(26)30)2-1-3-21(19)25-22(29)12-24-9-15-6-16(10-24)8-17(7-15)11-24/h1-5,15-18,27-28H,6-14H2,(H,25,29)
InChIKeyPOPXTQJORVQTRM-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.07
Rot. Bonds6

About 2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide

2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (PubChem CID 24894837) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
PubChem CID24894837
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(C(CO)CO)ccc12
InChIInChI=1S/C24H30N2O4/c27-13-18(14-28)26-5-4-19-20(23(26)30)2-1-3-21(19)25-22(29)12-24-9-15-6-16(10-24)8-17(7-15)11-24/h1-5,15-18,27-28H,6-14H2,(H,25,29)
InChIKeyPOPXTQJORVQTRM-UHFFFAOYSA-N
XLogP3.07
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide
CID 24894836
2-Adamantan-1-yl-N-[2-(1-hydroxymethyl-2-methyl-propyl)-1-oxo-1,2-dihydro-isoquinolin-5-yl]-acetamide
CID 24894840
(R)-2-(3-fluoro-4-(trifluoromethyl)phenyl)-N-(2-(1-hydroxypropan-2-yl)-6-methyl-1-oxo-1,2-dihydroisoquinolin-5-yl)acetamide
CID 25013922
1-(2-Hydroxy-ethylamino)-3-methyl-3H-naphtho[1,2,3-de]quinoline-2,7-dione
CID 650462
3-[[2-(1-adamantyl)acetyl]amino]-N,N-diethylbenzamide
CID 9114061
3-[ethyl(2-methylpropanoyl)amino]-N-[(2S)-1-hydroxypropan-2-yl]-5-(4-methylphenyl)benzamide
CID 49831240
N-[(2S)-1-hydroxypropan-2-yl]-3-[methyl(2-methylpropanoyl)amino]-5-(4-methylphenyl)benzamide
CID 49848203
N-[(2S)-1-hydroxypropan-2-yl]-3-[methyl(2-methylbutanoyl)amino]-5-(4-methylphenyl)benzamide
CID 49848460
2-(1-adamantyl)-N-[2-[(2S)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
CID 24894921
2-(1-adamantyl)-N-[2-[(2R)-1-hydroxypropan-2-yl]-1-oxoisoquinolin-5-yl]acetamide
CID 24894922
P2X7 receptor antagonist-1
CID 56681003
3-{[(3S)-3-Hydroxypyrrolidin-1-YL]methyl}-N-(5,6,7,8-tetrahydronaphthalen-1-YL)benzamide
CID 50964443

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide (CID 24894837) is 2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(C(CO)CO)ccc12.
What is the InChIKey of 2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
The InChIKey is POPXTQJORVQTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c27-13-18(14-28)26-5-4-19-20(23(26)30)2-1-3-21(19)25-22(29)12-24-9-15-6-16(10-24)8-17(7-15)11-24/h1-5,15-18,27-28H,6-14H2,(H,25,29).
What are the key properties of 2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide has a molecular weight of 410.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-(1,3-dihydroxypropan-2-yl)-1-oxoisoquinolin-5-yl]acetamide is sourced from PubChem (CID 24894837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).