2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one

C21H29N3O3 — CID 163976585

IUPAC2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one
SMILESCOc1ccccc1N1N(C2C3CC4C[C@H]2CC(O)(C4)C3)C(=O)NC1(C)C
InChIInChI=1S/C21H29N3O3/c1-20(2)22-19(25)23(24(20)16-6-4-5-7-17(16)27-3)18-14-8-13-9-15(18)12-21(26,10-13)11-14/h4-7,13-15,18,26H,8-12H2,1-3H3,(H,22,25)/t13?,14-,15?,18?,21?/m0/s1
InChIKeySURACOYVIYBJGC-QJKOJWJASA-N
MW371.48 g/mol
LogP3.12
Rot. Bonds3

About 2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one

2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one (PubChem CID 163976585) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one.

Molecular Properties

Compound Name2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one
PubChem CID163976585
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one
SMILESCOc1ccccc1N1N(C2C3CC4C[C@H]2CC(O)(C4)C3)C(=O)NC1(C)C
InChIInChI=1S/C21H29N3O3/c1-20(2)22-19(25)23(24(20)16-6-4-5-7-17(16)27-3)18-14-8-13-9-15(18)12-21(26,10-13)11-14/h4-7,13-15,18,26H,8-12H2,1-3H3,(H,22,25)/t13?,14-,15?,18?,21?/m0/s1
InChIKeySURACOYVIYBJGC-QJKOJWJASA-N
XLogP3.12
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-hydroxy-2-adamantyl)-4-(2-methoxyphenyl)-4-methylimidazolidin-2-one
CID 57495574
2-(5-chloro-2-adamantyl)-1-(2-methoxyphenyl)-4,4-dimethyldiazetidin-3-one
CID 59361503
1-(2-chlorophenyl)-2-(5-hydroxy-2-adamantyl)-4,4-dimethyldiazetidin-3-one
CID 59361492
5-(5-hydroxy-2-adamantyl)-1-(2-methoxyphenyl)-8,8-dimethyl-6,7-dihydropyrazolo[4,5-c]azepin-4-one
CID 71718928
2-[(1S,3S)-5-hydroxy-2-adamantyl]-4,4-dimethyl-1-naphthalen-2-yldiazetidin-3-one
CID 67303423
1-[(1S,3S)-5-hydroxy-2-adamantyl]-3,3-dimethyl-4-naphthalen-1-ylazetidin-2-one
CID 46185877
1-(5-hydroxy-2-adamantyl)-4-methyl-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 57495585
1'-(5-hydroxy-2-adamantyl)-3'-methylspiro[1,3-dihydroindene-2,4'-imidazolidine]-2'-one
CID 57495538
4-(2-methoxyphenyl)-2,2-dimethyl-1,4-diazepan-5-one
CID 117023693
4-(2-methoxyphenyl)-3,3,6,6-tetramethylpiperazin-2-one
CID 117023902
1-(2-methoxyphenyl)-5,5-dimethyl-4-(methylaminomethyl)pyrrolidin-2-one
CID 117023357
2-[1-(2-methoxyphenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
CID 117017371

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one?
The IUPAC name of 2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one (CID 163976585) is 2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one.
What is the SMILES notation for 2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one?
The canonical SMILES for 2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one is COc1ccccc1N1N(C2C3CC4C[C@H]2CC(O)(C4)C3)C(=O)NC1(C)C.
What is the InChIKey of 2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one?
The InChIKey is SURACOYVIYBJGC-QJKOJWJASA-N. The full InChI is InChI=1S/C21H29N3O3/c1-20(2)22-19(25)23(24(20)16-6-4-5-7-17(16)27-3)18-14-8-13-9-15(18)12-21(26,10-13)11-14/h4-7,13-15,18,26H,8-12H2,1-3H3,(H,22,25)/t13?,14-,15?,18?,21?/m0/s1.
What are the key properties of 2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one?
2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one has a molecular weight of 371.48 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-5-hydroxy-2-adamantyl]-1-(2-methoxyphenyl)-5,5-dimethyl-1,2,4-triazolidin-3-one is sourced from PubChem (CID 163976585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).