2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol

C15H21N5O2 — CID 155504930

IUPAC2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
SMILESOCC[C@H]1CN2C[C@@H](n3ccnc3-c3cnc[nH]3)C[C@H]2CO1
InChIInChI=1S/C15H21N5O2/c21-4-1-13-8-19-7-11(5-12(19)9-22-13)20-3-2-17-15(20)14-6-16-10-18-14/h2-3,6,10-13,21H,1,4-5,7-9H2,(H,16,18)/t11-,12-,13-/m0/s1
InChIKeyRUKABMNMGAOREM-AVGNSLFASA-N
MW303.37 g/mol
LogP0.67
Rot. Bonds4

About 2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol

2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol (PubChem CID 155504930) has the molecular formula C15H21N5O2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
PubChem CID155504930
Molecular FormulaC15H21N5O2
Molecular Weight303.37 g/mol
Exact Mass303.17
IUPAC Name2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
SMILESOCC[C@H]1CN2C[C@@H](n3ccnc3-c3cnc[nH]3)C[C@H]2CO1
InChIInChI=1S/C15H21N5O2/c21-4-1-13-8-19-7-11(5-12(19)9-22-13)20-3-2-17-15(20)14-6-16-10-18-14/h2-3,6,10-13,21H,1,4-5,7-9H2,(H,16,18)/t11-,12-,13-/m0/s1
InChIKeyRUKABMNMGAOREM-AVGNSLFASA-N
XLogP0.67
TPSA79.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol with MolForge

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Launch Full Analysis

Related Compounds

2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 155910278
2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 155501262
2-[(3S,7S,8aS)-7-[2-(3-propan-2-ylimidazol-4-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid
CID 155940400
2-[(3S,7S,8aS)-7-[2-(4-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 155495188
2-[(3S,7S,8aS)-7-(2-pyrazolo[1,5-a]pyridin-7-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 154816489
2-[(3S,7S,8aS)-7-[2-(2-propan-2-ylpyrimidin-4-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 154819370
2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 155492200
2-[(3S,7S,8aS)-7-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 154817297
2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid
CID 155940942
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-methyl-1H-imidazole-4-carboxamide;formic acid
CID 163334480
2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
CID 154820805
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 155495843

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The IUPAC name of 2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol (CID 155504930) is 2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol.
What is the SMILES notation for 2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The canonical SMILES for 2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol is OCC[C@H]1CN2C[C@@H](n3ccnc3-c3cnc[nH]3)C[C@H]2CO1.
What is the InChIKey of 2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
The InChIKey is RUKABMNMGAOREM-AVGNSLFASA-N. The full InChI is InChI=1S/C15H21N5O2/c21-4-1-13-8-19-7-11(5-12(19)9-22-13)20-3-2-17-15(20)14-6-16-10-18-14/h2-3,6,10-13,21H,1,4-5,7-9H2,(H,16,18)/t11-,12-,13-/m0/s1.
What are the key properties of 2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol?
2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol has a molecular weight of 303.37 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol is sourced from PubChem (CID 155504930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).