1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one

C21H30N4O4 — CID 172668673

IUPAC1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(C(=O)CN4CCN(C)C4=O)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C21H30N4O4/c1-13-4-5-18(14(2)22-13)29-19-9-16-11-25(10-15(16)8-17(19)26)20(27)12-24-7-6-23(3)21(24)28/h4-5,15-17,19,26H,6-12H2,1-3H3/t15-,16+,17+,19+/m0/s1
InChIKeyQMZNMWQLJUOTCS-DODZYUBVSA-N
MW402.50 g/mol
LogP1.04
Rot. Bonds4

About 1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one

1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one (PubChem CID 172668673) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one
PubChem CID172668673
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one
SMILESCc1ccc(O[C@@H]2C[C@@H]3CN(C(=O)CN4CCN(C)C4=O)C[C@@H]3C[C@H]2O)c(C)n1
InChIInChI=1S/C21H30N4O4/c1-13-4-5-18(14(2)22-13)29-19-9-16-11-25(10-15(16)8-17(19)26)20(27)12-24-7-6-23(3)21(24)28/h4-5,15-17,19,26H,6-12H2,1-3H3/t15-,16+,17+,19+/m0/s1
InChIKeyQMZNMWQLJUOTCS-DODZYUBVSA-N
XLogP1.04
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one with MolForge

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Related Compounds

1-[3-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-oxopropyl]pyridin-2-one
CID 172672801
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1-aminocyclopentyl)methanone
CID 172662130
4-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-1-ethylpyridin-2-one
CID 172664665
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methanone
CID 172673893
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dimethylimidazo[4,5-b]pyridin-7-yl)methanone
CID 172661866
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[4-(1H-pyrazol-5-yl)phenyl]methanone
CID 172656426
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-(pyrimidin-5-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175641100
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-([1,2,4]triazolo[4,3-a]pyridin-8-yl)methanone
CID 172658201
[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-indazol-7-yl)methanone
CID 172660618
(1R,5S)-3-[2-(3-methyl-2-oxoimidazolidin-1-yl)acetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 122572871
(3aR,5R,6R,7aS)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172657406
(3aR,5R,6R,7aS)-2-(2-aminopyrimidin-4-yl)-6-[(2,6-dimethyl-3-pyridinyl)oxy]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol;formic acid
CID 172912090

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one?
The IUPAC name of 1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one (CID 172668673) is 1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one?
The canonical SMILES for 1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one is Cc1ccc(O[C@@H]2C[C@@H]3CN(C(=O)CN4CCN(C)C4=O)C[C@@H]3C[C@H]2O)c(C)n1.
What is the InChIKey of 1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one?
The InChIKey is QMZNMWQLJUOTCS-DODZYUBVSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-13-4-5-18(14(2)22-13)29-19-9-16-11-25(10-15(16)8-17(19)26)20(27)12-24-7-6-23(3)21(24)28/h4-5,15-17,19,26H,6-12H2,1-3H3/t15-,16+,17+,19+/m0/s1.
What are the key properties of 1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one?
1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one has a molecular weight of 402.50 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aS,5R,6R,7aR)-5-[(2,6-dimethyl-3-pyridinyl)oxy]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-oxoethyl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 172668673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).