(1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C25H39NO2 — CID 10500329

IUPAC(1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2CC(=O)N3CCCC[C@@H]23)c(C(C)C)c1
InChIInChI=1S/C25H39NO2/c1-15(2)19-12-20(16(3)4)25(21(13-19)17(5)6)18(7)28-23-14-24(27)26-11-9-8-10-22(23)26/h12-13,15-18,22-23H,8-11,14H2,1-7H3/t18-,22+,23+/m1/s1
InChIKeyJCZKKZJSRKWFTD-LEOXJPRUSA-N
MW385.59 g/mol
LogP6.29
Rot. Bonds6

About (1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 10500329) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is (1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID10500329
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name(1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2CC(=O)N3CCCC[C@@H]23)c(C(C)C)c1
InChIInChI=1S/C25H39NO2/c1-15(2)19-12-20(16(3)4)25(21(13-19)17(5)6)18(7)28-23-14-24(27)26-11-9-8-10-22(23)26/h12-13,15-18,22-23H,8-11,14H2,1-7H3/t18-,22+,23+/m1/s1
InChIKeyJCZKKZJSRKWFTD-LEOXJPRUSA-N
XLogP6.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one with MolForge

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Related Compounds

2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(2,4-xylyl)-
CID 209786
(1S,2R,7S,8aR)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 71506137
(1S,2R,7S,8aS)-8,8-difluoro-7-methyl-1,2-bis(phenylmethoxy)-1,2,5,6,7,8a-hexahydroindolizin-3-one
CID 71506138
(4S,5S)-5-but-3-enyl-4-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]pyrrolidin-2-one
CID 10643833
(1R,8aS)-1-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 15458255
1-[2-[2-(2,5-Dimethylphenyl)-5-methylmorpholin-4-yl]ethyl]pyrrolidine-2,5-dione
CID 71988919
3-[2-(2,4-Dimethylphenyl)morpholin-4-yl]-1-methylpyrrolidin-2-one
CID 71988941
3-(3,4-dimethylphenyl)-1-[4-[(2R)-2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]propan-1-one
CID 99983921
[(2R)-2-(2,4-dimethylphenyl)morpholin-4-yl]-[1-(methoxymethyl)cyclobutyl]methanone
CID 164632173
[(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-1-(4-fluorophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-piperidin-1-ylmethanone
CID 57961351
(1S,2R,8aS)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-ethyl-1-(4-fluorophenyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 89319984
[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-morpholin-4-ylmethanone;fluorobenzene
CID 143583454

Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 10500329) is (1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is CC(C)c1cc(C(C)C)c([C@@H](C)O[C@H]2CC(=O)N3CCCC[C@@H]23)c(C(C)C)c1.
What is the InChIKey of (1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is JCZKKZJSRKWFTD-LEOXJPRUSA-N. The full InChI is InChI=1S/C25H39NO2/c1-15(2)19-12-20(16(3)4)25(21(13-19)17(5)6)18(7)28-23-14-24(27)26-11-9-8-10-22(23)26/h12-13,15-18,22-23H,8-11,14H2,1-7H3/t18-,22+,23+/m1/s1.
What are the key properties of (1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 385.59 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 10500329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).